CID 52931122

Cer(d18:2/21:0)

Structural Information

Molecular Formula
C39H75NO3
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10,32,34,37-38,41-42H,3-7,9,11-31,33,35-36H2,1-2H3,(H,40,43)/b10-8-,34-32+/t37-,38+/m0/s1
InChIKey
VIXPILYZZUPVAX-PQSYLBTKSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.5747 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.58198 267.2
[M+Na]+ 628.56392 272.7
[M-H]- 604.56742 253.1
[M+NH4]+ 623.60852 264.5
[M+K]+ 644.53786 274.3
[M+H-H2O]+ 588.57196 264.3
[M+HCOO]- 650.57290 264.6
[M+CH3COO]- 664.58855 267.5
[M+Na-2H]- 626.54937 249.1
[M]+ 605.57415 262.2
[M]- 605.57525 262.2
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.