CID 91820041

N-(2-hydroxynonadecanoyl)-phytosphingosine

Structural Information

Molecular Formula
C37H75NO5
SMILES
CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43)/t33-,34+,35?,36-/m0/s1
InChIKey
BMTREWGCAFXASG-ADYMWVAKSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.5645 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.57178 265.4
[M+Na]+ 636.55372 267.9
[M-H]- 612.55722 253.9
[M+NH4]+ 631.59832 262.2
[M+K]+ 652.52766 270.7
[M+H-H2O]+ 596.56176 261.7
[M+HCOO]- 658.56270 253.8
[M+CH3COO]- 672.57835 264.9
[M+Na-2H]- 634.53917 246.3
[M]+ 613.56395 258.8
[M]- 613.56505 258.8
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.