CID 52922173

Pc(13:0/17:2(9z,12z))

Structural Information

Molecular Formula
C38H73NO8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-17-15-13-11-9-7-2/h12,14,18-19,36H,6-11,13,15-17,20-35H2,1-5H3/p+1/b14-12-,19-18-/t36-/m1/s1
InChIKey
YSTGUAZVAJMSJZ-LRJQWVAUSA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.5074 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.51468 271.9
[M+Na]+ 725.49662 275.1
[M-H]- 701.50012 268.0
[M+NH4]+ 720.54122 280.6
[M+K]+ 741.47056 275.6
[M+H-H2O]+ 685.50466 257.5
[M+HCOO]- 747.50560 279.5
[M+CH3COO]- 761.52125 275.4
[M+Na-2H]- 723.48207 252.9
[M]+ 702.50685 269.8
[M]- 702.50795 269.8
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.