CID 52929108

Pa(20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C40H75O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,38H,3-9,11,13-15,17,19-37H2,1-2H3,(H2,43,44,45)/b12-10-,18-16-/t38-/m1/s1
InChIKey
VJNIJHBVBZTJEH-URBYTNCHSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.51996 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.52724 273.8
[M+Na]+ 737.50918 275.2
[M-H]- 713.51268 263.2
[M+NH4]+ 732.55378 278.2
[M+K]+ 753.48312 277.8
[M+H-H2O]+ 697.51722 264.0
[M+HCOO]- 759.51816 275.6
[M+CH3COO]- 773.53381 278.8
[M+Na-2H]- 735.49463 252.7
[M]+ 714.51941 272.0
[M]- 714.52051 272.0
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.