CID 4046966

Asb-14

Structural Information

Molecular Formula
C22H47N2O4S
SMILES
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1
InChIKey
UTSXERRKRAEDOV-UHFFFAOYSA-O
Compound name
dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

776
Patents

435.32565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.33293 227.4
[M+Na]+ 458.31487 233.2
[M-H]- 434.31837 221.6
[M+NH4]+ 453.35947 227.4
[M+K]+ 474.28881 228.3
[M+H-H2O]+ 418.32291 202.8
[M+HCOO]- 480.32385 240.7
[M+CH3COO]- 494.33950 227.3
[M+Na-2H]- 456.30032 209.1
[M]+ 435.32510 226.4
[M]- 435.32620 226.4
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