CID 90659303

1-palmitoyl-2-vernoloyl-phosphatidylcholine

Structural Information

Molecular Formula
C42H81NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CC1C(O1)CCCCC
InChI
InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/p+1/b27-23-/t38-,39?,40?/m1/s1
InChIKey
HZKBHRZARZUXPO-JLBYXMBLSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

774.5649 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.57218 287.2
[M+Na]+ 797.55412 292.3
[M-H]- 773.55762 283.2
[M+NH4]+ 792.59872 297.5
[M+K]+ 813.52806 293.1
[M+H-H2O]+ 757.56216 276.5
[M+HCOO]- 819.56310 299.2
[M+CH3COO]- 833.57875 288.1
[M+Na-2H]- 795.53957 268.8
[M]+ 774.56435 293.5
[M]- 774.56545 293.5
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.