CID 131822411

Pa(a-25:0/21:0)

Structural Information

Molecular Formula
C49H97O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChI
InChI=1S/C49H97O8P/c1-4-6-7-8-9-10-11-12-13-14-18-22-25-28-31-34-37-40-43-49(51)57-47(45-56-58(52,53)54)44-55-48(50)42-39-36-33-30-27-24-21-19-16-15-17-20-23-26-29-32-35-38-41-46(3)5-2/h46-47H,4-45H2,1-3H3,(H2,52,53,54)/t46?,47-/m1/s1
InChIKey
YJYMRVGWPQIPTJ-PRCKHXDNSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

844.6921 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.69938 308.9
[M+Na]+ 867.68132 308.2
[M+NH4]+ 862.72592 313.3
[M+K]+ 883.65526 310.9
[M-H]- 843.68482 294.1
[M+Na-2H]- 865.66677 304.4
[M]+ 844.69155 305.8
[M]- 844.69265 305.8
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.