CID 52927313

Pg(o-20:0/21:0)

Structural Information

Molecular Formula
C47H95O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50)56-46(44-55-57(51,52)54-42-45(49)41-48)43-53-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,48-49H,3-44H2,1-2H3,(H,51,52)/t45-,46+/m0/s1
InChIKey
BOKHANCQPZPTIX-CRCOQUFZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.6714 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.67868 305.0
[M+Na]+ 857.66062 301.8
[M-H]- 833.66412 289.3
[M+NH4]+ 852.70522 306.7
[M+K]+ 873.63456 308.6
[M+H-H2O]+ 817.66866 293.2
[M+HCOO]- 879.66960 299.6
[M+CH3COO]- 893.68525 299.9
[M+Na-2H]- 855.64607 278.4
[M]+ 834.67085 303.9
[M]- 834.67195 303.9
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.