CID 70698953

Cer(d16:2(4e,6e)/22:1(13z))

Structural Information

Molecular Formula
C38H71NO3
SMILES
CCCCCCCCC/C=C/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,27,29,31,33,36-37,40-41H,3-15,18-26,28,30,32,34-35H2,1-2H3,(H,39,42)/b17-16-,29-27+,33-31+/t36-,37+/m0/s1
InChIKey
BQTUMEAJCMNNFL-MHMYMLLCSA-N
Compound name
(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxyhexadeca-4,6-dien-2-yl]docos-13-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.5434 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.55068 261.4
[M+Na]+ 612.53262 267.7
[M-H]- 588.53612 248.6
[M+NH4]+ 607.57722 259.0
[M+K]+ 628.50656 268.4
[M+H-H2O]+ 572.54066 258.7
[M+HCOO]- 634.54160 260.1
[M+CH3COO]- 648.55725 263.5
[M+Na-2H]- 610.51807 244.3
[M]+ 589.54285 256.3
[M]- 589.54395 256.3
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.