CID 181611

1,2-diheptanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C22H45NO8P
SMILES
CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChI
InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1
InChIKey
RBFSPQDASPEAID-HXUWFJFHSA-O
Compound name
2-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

855
Patents

482.28827 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.29555 220.2
[M+Na]+ 505.27749 225.3
[M-H]- 481.28099 220.8
[M+NH4]+ 500.32209 228.7
[M+K]+ 521.25143 220.1
[M+H-H2O]+ 465.28553 207.6
[M+HCOO]- 527.28647 232.7
[M+CH3COO]- 541.30212 233.8
[M+Na-2H]- 503.26294 207.2
[M]+ 482.28772 218.6
[M]- 482.28882 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe