CID 52928878

Pa(17:2(9z,12z)/17:1(9z))

Structural Information

Molecular Formula
C37H67O8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)O
InChI
InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15-18,35H,3-8,10,12-14,19-34H2,1-2H3,(H2,40,41,42)/b11-9-,17-15-,18-16-/t35-/m1/s1
InChIKey
UMYFOALCSZXDSC-OKXABOBTSA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.45734 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.46462 261.8
[M+Na]+ 693.44656 264.5
[M-H]- 669.45006 253.3
[M+NH4]+ 688.49116 266.7
[M+K]+ 709.42050 265.3
[M+H-H2O]+ 653.45460 252.5
[M+HCOO]- 715.45554 265.7
[M+CH3COO]- 729.47119 269.5
[M+Na-2H]- 691.43201 242.5
[M]+ 670.45679 259.6
[M]- 670.45789 259.6
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.