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]+ 593.417676 246.6
[M+Na]+ 615.399618 249.5
[M-H]- 591.403124 240.9
[M+NH4]+ 610.444223 253.8
[M+K]+ 631.373558 250.3
[M+H-H2O]+ 575.407660 238.9
[M+HCOO]- 637.408601 245.5
[M+CH3COO]- 651.424251 258.2
[M+Na-2H]- 613.385066 229.7
[M]+ 592.40985142 245.3
[M]- 592.41094858 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.