CID 90658224

Ditrans,octacis-undecaprenyldiphospho-n-acetyl-(n-acetylglucosaminyl)muramoyl-l-alanyl-gamma-d-isoglutaminyl-n6-(l-alanyl)-l-lysyl-d-alanyl-d-alanine

Structural Information

Molecular Formula
C97H162N10O26P2
SMILES
C[C@@H](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/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1
InChIKey
HHWVNMOOAGWUFD-CHLVRUOESA-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-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1945.1136 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1946.1209 437.0
[M+Na]+ 1968.1028 419.8
[M-H]- 1944.1063 450.6
[M+NH4]+ 1963.1474 432.5
[M+K]+ 1984.0768 416.8
[M+H-H2O]+ 1928.1109 409.9
[M+HCOO]- 1990.1118 429.0
[M+CH3COO]- 2004.1275 427.2
[M+Na-2H]- 1966.0883 482.9
[M]+ 1945.1131 421.9
[M]- 1945.1141 421.9
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.