CID 145715021

Cer(t18:0/21:0)

Structural Information

Molecular Formula
C39H79NO4
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C39H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-37,39,41-42,44H,3-35H2,1-2H3,(H,40,43)/t36-,37+,39-/m0/s1
InChIKey
VPUIEVDRPBEQTL-UIJXAYEMSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.6009 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.60818 272.1
[M+Na]+ 648.59012 275.4
[M-H]- 624.59362 258.2
[M+NH4]+ 643.63472 268.8
[M+K]+ 664.56406 278.4
[M+H-H2O]+ 608.59816 268.6
[M+HCOO]- 670.59910 263.8
[M+CH3COO]- 684.61475 270.0
[M+Na-2H]- 646.57557 252.5
[M]+ 625.60035 266.5
[M]- 625.60145 266.5
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.