CID 11840970

(1r,2r)-n-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide

Structural Information

Molecular Formula
C17H26N2O4S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN
InChI
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKey
QTGNVZPFJQOWFL-XJKSGUPXSA-N
Compound name
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.16132 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16860 181.6
[M+Na]+ 377.15054 184.2
[M-H]- 353.15404 186.2
[M+NH4]+ 372.19514 193.5
[M+K]+ 393.12448 180.4
[M+H-H2O]+ 337.15858 173.5
[M+HCOO]- 399.15952 195.5
[M+CH3COO]- 413.17517 214.3
[M+Na-2H]- 375.13599 181.6
[M]+ 354.16077 180.4
[M]- 354.16187 180.4
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.