CID 131822574

Pa(i-22:0/i-22:0)

Structural Information

Molecular Formula
C47H93O8P
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C47H93O8P/c1-43(2)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-46(48)53-41-45(42-54-56(50,51)52)55-47(49)40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-44(3)4/h43-45H,5-42H2,1-4H3,(H2,50,51,52)/t45-/m1/s1
InChIKey
XRDZOODBDHKRBV-WBVITSLISA-N
Compound name
[(2R)-2-(20-methylhenicosanoyloxy)-3-phosphonooxypropyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

816.6608 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.66808 303.0
[M+Na]+ 839.65002 302.5
[M+NH4]+ 834.69462 308.3
[M+K]+ 855.62396 304.9
[M-H]- 815.65352 290.1
[M+Na-2H]- 837.63547 299.5
[M]+ 816.66025 300.5
[M]- 816.66135 300.5
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.