CID 148178

(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate

Structural Information

Molecular Formula
C25H53NO4P
SMILES
CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](CC1)(C)C
InChI
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1
InChIKey
SZFPYBIJACMNJV-UHFFFAOYSA-O
Compound name
(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

259
References

22618
Patents

462.37122 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37850 225.5
[M+Na]+ 485.36044 224.1
[M-H]- 461.36394 221.8
[M+NH4]+ 480.40504 215.5
[M+K]+ 501.33438 214.6
[M+H-H2O]+ 445.36848 217.9
[M+HCOO]- 507.36942 238.9
[M+CH3COO]- 521.38507 228.6
[M+Na-2H]- 483.34589 223.4
[M]+ 462.37067 230.5
[M]- 462.37177 230.5
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