CID 9546687

2-heptanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C15H33NO7P
SMILES
CCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C15H32NO7P/c1-5-6-7-8-9-15(18)23-14(12-17)13-22-24(19,20)21-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/p+1/t14-/m1/s1
InChIKey
XHIJUZNRGPLVKF-CQSZACIVSA-O
Compound name
2-[[(2R)-2-heptanoyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

370.19946 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.206736 192.9
[M+Na]+ 393.188678 197.8
[M-H]- 369.192184 192.7
[M+NH4]+ 388.233283 196.8
[M+K]+ 409.162618 189.7
[M+H-H2O]+ 353.196720 179.3
[M+HCOO]- 415.197661 208.3
[M+CH3COO]- 429.213311 209.9
[M+Na-2H]- 391.174126 181.7
[M]+ 370.19891142 190.3
[M]- 370.20000858 190.3
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

patents stripe