CID 52928643

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

Structural Information

Molecular Formula
C32H59O8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C32H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30H,3-8,10,12-13,16-29H2,1-2H3,(H2,35,36,37)/b11-9-,15-14-/t30-/m1/s1
InChIKey
YPZSTAAQNZFGRR-YRGPPRKWSA-N
Compound name
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3948 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40208 246.9
[M+Na]+ 625.38402 249.8
[M-H]- 601.38752 239.4
[M+NH4]+ 620.42862 251.5
[M+K]+ 641.35796 249.0
[M+H-H2O]+ 585.39206 238.0
[M+HCOO]- 647.39300 251.9
[M+CH3COO]- 661.40865 256.9
[M+Na-2H]- 623.36947 229.2
[M]+ 602.39425 244.7
[M]- 602.39535 244.7
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.