CID 171364932

Chebi:230458

Structural Information

Molecular Formula
C55H93N3O30
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)OC(=O)C)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC=O)O
InChI
InChI=1S/C55H93N3O30/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(67)30(56-26-63)25-80-50-44(74)43(73)46(37(24-62)83-50)84-51-45(75)49(41(71)35(22-60)82-51)88-55(53(78)79)20-33(69)39(58-28(3)65)48(87-55)42(72)36(23-61)85-54(52(76)77)19-32(68)38(57-27(2)64)47(86-54)40(70)34(21-59)81-29(4)66/h17-18,26,30-51,59-62,67-75H,5-16,19-25H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,76,77)(H,78,79)/b18-17+/t30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,54+,55-/m0/s1
InChIKey
SEUAIWCTQVBXGP-KTXMFGOZSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-acetyloxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1275.5844 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.5917 345.3
[M+Na]+ 1298.5736 336.7
[M-H]- 1274.5771 349.9
[M+NH4]+ 1293.6182 343.8
[M+K]+ 1314.5476 335.8
[M+H-H2O]+ 1258.5817 334.9
[M+HCOO]- 1320.5826 342.9
[M+CH3COO]- 1334.5983 344.1
[M+Na-2H]- 1296.5591 382.1
[M]+ 1275.5839 341.8
[M]- 1275.5849 341.8
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.