CID 90658981

Glcnac-(1->4)-murnac(oyl-l-ala-gamma-d-glu-l-lys-d-ala)-diphosphoundecaprenol

Structural Information

Molecular Formula
C91H151N7O25P2
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)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/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1
InChIKey
WVVHHGITPQKEIJ-ZPGPXCSOSA-N
Compound name
(2R)-2-[[(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-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1804.0234 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1805.0307 419.7
[M+Na]+ 1827.0126 406.0
[M-H]- 1803.0161 433.4
[M+NH4]+ 1822.0572 417.3
[M+K]+ 1842.9866 400.5
[M+H-H2O]+ 1787.0207 395.2
[M+HCOO]- 1849.0216 414.4
[M+CH3COO]- 1863.0373 413.3
[M+Na-2H]- 1824.9981 464.8
[M]+ 1804.0229 416.3
[M]- 1804.0239 416.3
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.