CID 70698951

Cer(d16:2(4e,6e)/20:1(11z))

Structural Information

Molecular Formula
C36H67NO3
SMILES
CCCCCCCCC/C=C/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,25,27,29,31,34-35,38-39H,3-15,18-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b17-16-,27-25+,31-29+/t34-,35+/m0/s1
InChIKey
NNNKISMVKZXEBG-DKIXJUGNSA-N
Compound name
(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxyhexadeca-4,6-dien-2-yl]icos-11-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.5121 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.51938 254.8
[M+Na]+ 584.50132 261.4
[M-H]- 560.50482 242.7
[M+NH4]+ 579.54592 252.5
[M+K]+ 600.47526 261.3
[M+H-H2O]+ 544.50936 252.3
[M+HCOO]- 606.51030 254.3
[M+CH3COO]- 620.52595 257.9
[M+Na-2H]- 582.48677 238.5
[M]+ 561.51155 249.7
[M]- 561.51265 249.7
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.