CID 71720900

Phosphatidylcholine (7:0/6:0)

Structural Information

Molecular Formula
C21H43NO8P
SMILES
CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChI
InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m1/s1
InChIKey
ILEMXBCROCGAHC-LJQANCHMSA-O
Compound name
2-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.27264 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27992 216.5
[M+Na]+ 491.26186 221.8
[M-H]- 467.26536 217.5
[M+NH4]+ 486.30646 225.1
[M+K]+ 507.23580 216.2
[M+H-H2O]+ 451.26990 204.1
[M+HCOO]- 513.27084 229.5
[M+CH3COO]- 527.28649 230.9
[M+Na-2H]- 489.24731 204.0
[M]+ 468.27209 214.9
[M]- 468.27319 214.9
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.