CID 52929294

Pa(22:0/14:1(9z))

Structural Information

Molecular Formula
C39H75O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,37H,3-9,11,13-36H2,1-2H3,(H2,42,43,44)/b12-10-/t37-/m1/s1
InChIKey
NXGJGXCLVPUPSE-CAPKZEEOSA-N
Compound name
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

702.51996 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.52724 274.1
[M+Na]+ 725.50918 274.8
[M+NH4]+ 720.55378 277.9
[M+K]+ 741.48312 275.5
[M-H]- 701.51268 262.1
[M+Na-2H]- 723.49463 272.8
[M]+ 702.51941 271.6
[M]- 702.52051 271.6
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.