CID 9547202

N-(pentacosanoyl)-ceramide

Structural Information

Molecular Formula
C43H85NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+/t41-,42+/m0/s1
InChIKey
QHPYSHVSWAOLHS-PVNBSDFKSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

66
Patents

663.65295 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.66023 282.7
[M+Na]+ 686.64217 286.9
[M-H]- 662.64567 266.3
[M+NH4]+ 681.68677 279.6
[M+K]+ 702.61611 290.6
[M+H-H2O]+ 646.65021 279.3
[M+HCOO]- 708.65115 277.8
[M+CH3COO]- 722.66680 279.7
[M+Na-2H]- 684.62762 262.4
[M]+ 663.65240 277.9
[M]- 663.65350 277.9
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