CID 52928664

Pa(13:0/16:1(9z))

Structural Information

Molecular Formula
C32H61O8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C32H61O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,30H,3-12,14,16-29H2,1-2H3,(H2,35,36,37)/b15-13-/t30-/m1/s1
InChIKey
NEZOICDLVHETCL-NMAABBMBSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.4104 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.41768 249.0
[M+Na]+ 627.39962 251.3
[M-H]- 603.40312 240.7
[M+NH4]+ 622.44422 253.2
[M+K]+ 643.37356 250.9
[M+H-H2O]+ 587.40766 240.0
[M+HCOO]- 649.40860 253.1
[M+CH3COO]- 663.42425 258.3
[M+Na-2H]- 625.38507 230.7
[M]+ 604.40985 246.9
[M]- 604.41095 246.9
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.