CID 52922271

Pc(14:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C40H71NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,23,25,38H,6-7,9,11-12,17-18,21-22,24,26-37H2,1-5H3/p+1/b10-8-,15-13-,16-14-,20-19-,25-23-/t38-/m1/s1
InChIKey
GQQJQXMNOAGLTM-FFXQNCORSA-O
Compound name
2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

724.49176 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.49904 272.5
[M+Na]+ 747.48098 277.1
[M-H]- 723.48448 270.4
[M+NH4]+ 742.52558 282.2
[M+K]+ 763.45492 277.2
[M+H-H2O]+ 707.48902 258.1
[M+HCOO]- 769.48996 281.8
[M+CH3COO]- 783.50561 276.4
[M+Na-2H]- 745.46643 254.2
[M]+ 724.49121 270.0
[M]- 724.49231 270.0
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.