CID 86290086

N-(2-hydroxyhexanoyl)-beta-d-galactosylsphinganine

Structural Information

Molecular Formula
C30H59NO9
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C(CCCC)O)O
InChI
InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1
InChIKey
BJZNHNFMFBYHQS-RGKFGAROSA-N
Compound name
2-hydroxy-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.419 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.42628 246.9
[M+Na]+ 600.40822 248.7
[M-H]- 576.41172 242.4
[M+NH4]+ 595.45282 242.5
[M+K]+ 616.38216 246.7
[M+H-H2O]+ 560.41626 244.6
[M+HCOO]- 622.41720 247.4
[M+CH3COO]- 636.43285 252.8
[M+Na-2H]- 598.39367 228.6
[M]+ 577.41845 239.2
[M]- 577.41955 239.2
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

No patent data available for this compound.