CID 52927314

Pg(o-20:0/22:1(11z))

Structural Information

Molecular Formula
C48H95O9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C48H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h21,23,46-47,49-50H,3-20,22,24-45H2,1-2H3,(H,52,53)/b23-21-/t46-,47+/m0/s1
InChIKey
ATJWZMCXFPKFNJ-HYNBYXBDSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.6714 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.67868 305.6
[M+Na]+ 869.66062 302.9
[M-H]- 845.66412 290.4
[M+NH4]+ 864.70522 307.7
[M+K]+ 885.63456 309.6
[M+H-H2O]+ 829.66866 293.8
[M+HCOO]- 891.66960 300.8
[M+CH3COO]- 905.68525 301.4
[M+Na-2H]- 867.64607 279.2
[M]+ 846.67085 304.4
[M]- 846.67195 304.4
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

No patent data available for this compound.