CID 86290083

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

Structural Information

Molecular Formula
C30H57NO9
SMILES
CCCCCCCCCCCCC/C=C/[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/C30H57NO9/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/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38)/b19-17+/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1
InChIKey
VAXTVBSQQLTFHH-DIMREOEMSA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.4033 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.41058 244.0
[M+Na]+ 598.39252 246.4
[M-H]- 574.39602 240.3
[M+NH4]+ 593.43712 239.9
[M+K]+ 614.36646 243.9
[M+H-H2O]+ 558.40056 241.7
[M+HCOO]- 620.40150 245.4
[M+CH3COO]- 634.41715 251.7
[M+Na-2H]- 596.37797 226.3
[M]+ 575.40275 236.1
[M]- 575.40385 236.1
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.