CID 131822458

Pa(i-13:0/i-15:0)

Structural Information

Molecular Formula
C31H61O8P
SMILES
CC(C)CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O
InChI
InChI=1S/C31H61O8P/c1-27(2)21-17-13-9-6-5-7-11-16-20-24-31(33)39-29(26-38-40(34,35)36)25-37-30(32)23-19-15-12-8-10-14-18-22-28(3)4/h27-29H,5-26H2,1-4H3,(H2,34,35,36)/t29-/m1/s1
InChIKey
PPEHOFOTNVIUFT-GDLZYMKVSA-N
Compound name
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

592.4104 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.41768 246.6
[M+Na]+ 615.39962 249.5
[M-H]- 591.40312 240.9
[M+NH4]+ 610.44422 253.8
[M+K]+ 631.37356 250.3
[M+H-H2O]+ 575.40766 238.9
[M+HCOO]- 637.40860 245.5
[M+CH3COO]- 651.42425 258.2
[M+Na-2H]- 613.38507 229.7
[M]+ 592.40985 245.3
[M]- 592.41095 245.3
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.