CID 52928957

Pa(18:3(6z,9z,12z)/12:0)

Structural Information

Molecular Formula
C33H59O8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C33H59O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h11,13,15-16,18,20,31H,3-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b13-11-,16-15-,20-18-/t31-/m1/s1
InChIKey
KAWYVSLLASSVMH-DXVQNWCJSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3948 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.40208 248.3
[M+Na]+ 637.38402 251.7
[M-H]- 613.38752 241.3
[M+NH4]+ 632.42862 253.3
[M+K]+ 653.35796 250.8
[M+H-H2O]+ 597.39206 239.5
[M+HCOO]- 659.39300 253.8
[M+CH3COO]- 673.40865 258.4
[M+Na-2H]- 635.36947 230.7
[M]+ 614.39425 246.0
[M]- 614.39535 246.0
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.