CID 53478780

Pc(18:1(9z)/p-18:0)

Structural Information

Molecular Formula
C44H87NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/p+1/b23-21-,39-36-
InChIKey
HTJGKEVKFGCWNR-DVBGXPIKSA-O
Compound name
2-[hydroxy-[2-[(Z)-octadec-1-enoxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

772.622 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.62928 291.9
[M+Na]+ 795.61122 293.2
[M-H]- 771.61472 282.7
[M+NH4]+ 790.65582 297.7
[M+K]+ 811.58516 296.4
[M+H-H2O]+ 755.61926 276.0
[M+HCOO]- 817.62020 298.8
[M+CH3COO]- 831.63585 291.0
[M+Na-2H]- 793.59667 269.5
[M]+ 772.62145 289.4
[M]- 772.62255 289.4
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.