CID 53481854

Pgp(36:2)

Structural Information

Molecular Formula
C42H80O13P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b19-17-,20-18-/t39-,40+/m0/s1
InChIKey
FRKGQUQUVYQCIV-SQYFZQSCSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

854.50745 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.51473 303.9
[M+Na]+ 877.49667 299.9
[M-H]- 853.50017 298.1
[M+NH4]+ 872.54127 310.7
[M+K]+ 893.47061 303.6
[M+H-H2O]+ 837.50471 283.8
[M+HCOO]- 899.50565 299.6
[M+CH3COO]- 913.52130 294.7
[M+Na-2H]- 875.48212 276.6
[M]+ 854.50690 305.4
[M]- 854.50800 305.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.