CID 101086614

N-octadecanoyl-3-oxosphinganine

Structural Information

Molecular Formula
C36H71NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34,38H,3-33H2,1-2H3,(H,37,40)/t34-/m0/s1
InChIKey
GEETWOIPZNDIGH-UMSFTDKQSA-N
Compound name
N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.5434 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.55068 260.4
[M+Na]+ 588.53262 266.7
[M-H]- 564.53612 246.9
[M+NH4]+ 583.57722 259.7
[M+K]+ 604.50656 267.6
[M+H-H2O]+ 548.54066 258.9
[M+HCOO]- 610.54160 259.7
[M+CH3COO]- 624.55725 263.4
[M+Na-2H]- 586.51807 243.7
[M]+ 565.54285 257.1
[M]- 565.54395 257.1
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.