CID 52926964

Pg(21:0/22:1(11z))

Structural Information

Molecular Formula
C49H95O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C49H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,46-47,50-51H,3-20,22,24-45H2,1-2H3,(H,54,55)/b23-21-/t46-,47+/m0/s1
InChIKey
RDFIGWSPHSBSEH-HYNBYXBDSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

874.66626 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.67354 310.3
[M+Na]+ 897.65548 308.0
[M-H]- 873.65898 297.7
[M+NH4]+ 892.70008 315.1
[M+K]+ 913.62942 315.1
[M+H-H2O]+ 857.66352 299.3
[M+HCOO]- 919.66446 303.4
[M+CH3COO]- 933.68011 304.8
[M+Na-2H]- 895.64093 284.3
[M]+ 874.66571 310.4
[M]- 874.66681 310.4
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

patents stripe