CID 44148910

70892-78-3

Structural Information

Molecular Formula
C21H41N2O7S
SMILES
CCCCCCCCCCCC1=[N+](CCN1CCOCC(=O)O)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C21H40N2O7S/c1-2-3-4-5-6-7-8-9-10-11-20-22(14-15-30-17-21(25)26)12-13-23(20)16-19(24)18-31(27,28)29/h19,24H,2-18H2,1H3,(H-,25,26,27,28,29)/p+1
InChIKey
OMLMSYZTRXOGNQ-UHFFFAOYSA-O
Compound name
2-[2-[3-(2-hydroxy-3-sulfopropyl)-2-undecyl-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

465.26346 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.27074 212.0
[M+Na]+ 488.25268 212.3
[M-H]- 464.25618 207.2
[M+NH4]+ 483.29728 217.3
[M+K]+ 504.22662 202.8
[M+H-H2O]+ 448.26072 206.9
[M+HCOO]- 510.26166 217.8
[M+CH3COO]- 524.27731 217.5
[M+Na-2H]- 486.23813 209.1
[M]+ 465.26291 218.0
[M]- 465.26401 218.0
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

No patent data available for this compound.