CID 53479296

Gpcho(22:5n6/18:3n3)

Structural Information

Molecular Formula
C48H81NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,28,30,34,36,46H,6-8,10,12-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1
InChIKey
GMBDNBJQWYLJGW-DKFCTBDHSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.57 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.57728 290.1
[M+Na]+ 853.55922 293.2
[M+NH4]+ 848.60382 268.1
[M+K]+ 869.53316 301.0
[M-H]- 829.56272 254.5
[M+Na-2H]- 851.54467 278.2
[M]+ 830.56945 290.8
[M]- 830.57055 290.8
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.