CID 71313372

71676-01-2

Structural Information

Molecular Formula
C17H27N3O5S
SMILES
CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
InChI
InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKey
LLIKIPAUZJTRGB-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

385.16714 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.174416 185.4
[M+Na]+ 408.156358 189.9
[M-H]- 384.159864 188.6
[M+NH4]+ 403.200963 198.2
[M+K]+ 424.130298 181.1
[M+H-H2O]+ 368.164400 183.7
[M+HCOO]- 430.165341 199.2
[M+CH3COO]- 444.180991 209.1
[M+Na-2H]- 406.141806 187.7
[M]+ 385.16659142 184.5
[M]- 385.16768858 184.5
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

No patent data available for this compound.