CID 90659168

Ditrans,octacis-undecaprenyldiphospho-n-acetylmuramoyl-peptapeptide (e. faecalis)

Structural Information

Molecular Formula
C100H167N11O27P2
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)N
InChI
InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99+,100+/m0/s1
InChIKey
SPNUHDHMVZBORE-XUQLFXMQSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2016.1508 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2017.158076 444.5
[M+Na]+ 2039.140018 425.6
[M-H]- 2015.143524 457.8
[M+NH4]+ 2034.184623 438.9
[M+K]+ 2055.113958 423.4
[M+H-H2O]+ 1999.148060 416.2
[M+HCOO]- 2061.149001 435.1
[M+CH3COO]- 2075.164651 432.9
[M+Na-2H]- 2037.125466 489.3
[M]+ 2016.15025142 422.7
[M]- 2016.15134858 422.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.