CID 90657519

[beta-glcnac-(1-4)-mur2ac(oyl-l-ala-gamma-d-igln-6-n-(beta-d-asn)-l-lys-d-ala-d-ala)]n

Structural Information

Molecular Formula
C98H163N11O27P2
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@H](C(=O)N)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)N)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
InChI
InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1
InChIKey
XAUMPDVJCISGEL-SNILWHOYSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-[[(3R)-3,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1988.1195 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1989.1268 438.5
[M+Na]+ 2011.1087 419.8
[M-H]- 1987.1122 451.6
[M+NH4]+ 2006.1533 433.0
[M+K]+ 2027.0827 418.1
[M+H-H2O]+ 1971.1168 410.5
[M+HCOO]- 2033.1177 429.3
[M+CH3COO]- 2047.1334 427.3
[M+Na-2H]- 2009.0942 483.7
[M]+ 1988.1190 416.8
[M]- 1988.1200 416.8
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.