CID 52928835

Pa(17:0/22:0)

Structural Information

Molecular Formula
C42H83O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C42H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,45,46,47)/t40-/m1/s1
InChIKey
UKIRLXYGMJXFDO-RRHRGVEJSA-N
Compound name
[(2R)-1-heptadecanoyloxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.5826 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.58988 284.6
[M+Na]+ 769.57182 284.5
[M-H]- 745.57532 271.6
[M+NH4]+ 764.61642 288.4
[M+K]+ 785.54576 288.8
[M+H-H2O]+ 729.57986 274.6
[M+HCOO]- 791.58080 283.9
[M+CH3COO]- 805.59645 286.6
[M+Na-2H]- 767.55727 261.7
[M]+ 746.58205 283.4
[M]- 746.58315 283.4
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.