CID 52928666

Pa(13:0/17:2(9z,12z))

Structural Information

Molecular Formula
C33H61O8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C33H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-14-12-10-8-6-4-2/h9,11,15-16,31H,3-8,10,12-14,17-30H2,1-2H3,(H2,36,37,38)/b11-9-,16-15-/t31-/m1/s1
InChIKey
LHTOJXMPCBUZPO-IPPOZPMKSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.4104 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.41768 250.3
[M+Na]+ 639.39962 253.1
[M-H]- 615.40312 242.5
[M+NH4]+ 634.44422 254.9
[M+K]+ 655.37356 252.7
[M+H-H2O]+ 599.40766 241.4
[M+HCOO]- 661.40860 254.9
[M+CH3COO]- 675.42425 259.7
[M+Na-2H]- 637.38507 232.2
[M]+ 616.40985 248.1
[M]- 616.41095 248.1
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.