CID 40924317

Act-462206

Structural Information

Molecular Formula
C20H24N2O4S
SMILES
CC1=CC(=CC(=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKey
NHPQGZOBHSVTAQ-IBGZPJMESA-N
Compound name
(2S)-N-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

84
Patents

388.1457 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15298 191.8
[M+Na]+ 411.13492 198.3
[M-H]- 387.13842 200.6
[M+NH4]+ 406.17952 203.9
[M+K]+ 427.10886 193.9
[M+H-H2O]+ 371.14296 183.7
[M+HCOO]- 433.14390 207.0
[M+CH3COO]- 447.15955 219.0
[M+Na-2H]- 409.12037 190.4
[M]+ 388.14515 194.6
[M]- 388.14625 194.6
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

patents stripe