CID 19594150

Obazolin mhs-121

Structural Information

Molecular Formula
C22H47N2O5S
SMILES
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C22H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-16-22(26)23-17-15-18-24(2,3)19-21(25)20-30(27,28)29/h21,25H,4-20H2,1-3H3,(H-,23,26,27,28,29)/p+1
InChIKey
QDDVYXATFUPZBK-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(tetradecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

575
Patents

451.32056 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.32784 225.7
[M+Na]+ 474.30978 230.5
[M-H]- 450.31328 221.7
[M+NH4]+ 469.35438 225.8
[M+K]+ 490.28372 226.1
[M+H-H2O]+ 434.31782 216.1
[M+HCOO]- 496.31876 235.1
[M+CH3COO]- 510.33441 227.3
[M+Na-2H]- 472.29523 212.4
[M]+ 451.32001 223.4
[M]- 451.32111 223.4
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