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
cis-(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]+ 355.168596 181.6
[M+Na]+ 377.150538 184.2
[M-H]- 353.154044 186.2
[M+NH4]+ 372.195143 193.5
[M+K]+ 393.124478 180.4
[M+H-H2O]+ 337.158580 173.5
[M+HCOO]- 399.159521 195.5
[M+CH3COO]- 413.175171 214.3
[M+Na-2H]- 375.135986 181.6
[M]+ 354.16077142 180.4
[M]- 354.16186858 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.