CID 20057354

Beta-d-glucosyl-n-(dodecanoyl)sphingosine

Structural Information

Molecular Formula
C36H69NO8
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)CCCCCCCCCCC)O
InChI
InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1
InChIKey
IYCYEZLMOLRFAN-IUGLYQEMSA-N
Compound name
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

17
Patents

643.5023 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.50958 263.8
[M+Na]+ 666.49152 266.4
[M-H]- 642.49502 256.4
[M+NH4]+ 661.53612 259.6
[M+K]+ 682.46546 265.7
[M+H-H2O]+ 626.49956 261.5
[M+HCOO]- 688.50050 267.0
[M+CH3COO]- 702.51615 267.0
[M+Na-2H]- 664.47697 244.0
[M]+ 643.50175 256.8
[M]- 643.50285 256.8
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