CID 131822314

Pa(21:0/i-19:0)

Structural Information

Molecular Formula
C43H85O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C43H85O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-42(44)49-38-41(39-50-52(46,47)48)51-43(45)37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-40(2)3/h40-41H,4-39H2,1-3H3,(H2,46,47,48)/t41-/m1/s1
InChIKey
WBRSVTZASVAMBX-VQJSHJPSSA-N
Compound name
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

760.5982 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.60548 287.3
[M+Na]+ 783.58742 287.5
[M-H]- 759.59092 275.4
[M+NH4]+ 778.63202 292.6
[M+K]+ 799.56136 292.8
[M+H-H2O]+ 743.59546 277.7
[M+HCOO]- 805.59640 283.8
[M+CH3COO]- 819.61205 289.8
[M+Na-2H]- 781.57287 264.7
[M]+ 760.59765 286.5
[M]- 760.59875 286.5
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.