CID 131770449

Lc3cer

Structural Information

Molecular Formula
C40H72N2O18
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@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O
InChI
InChI=1S/C40H72N2O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(48)24(41-22(2)46)21-55-39-34(53)33(52)36(28(20-45)58-39)59-40-35(54)37(31(50)27(19-44)57-40)60-38-29(42-23(3)47)32(51)30(49)26(18-43)56-38/h16-17,24-40,43-45,48-54H,4-15,18-21H2,1-3H3,(H,41,46)(H,42,47)/b17-16-/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1
InChIKey
IZUGJFIVXAZJFA-XGICGGKUSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(Z,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

14
Patents

868.478 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.48528 285.9
[M+Na]+ 891.46722 282.8
[M-H]- 867.47072 281.6
[M+NH4]+ 886.51182 284.9
[M+K]+ 907.44116 282.1
[M+H-H2O]+ 851.47526 276.6
[M+HCOO]- 913.47620 285.6
[M+CH3COO]- 927.49185 288.5
[M+Na-2H]- 889.45267 316.6
[M]+ 868.47745 289.6
[M]- 868.47855 289.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe