CID 11454035

4-[(5-amino-1-methyl-1h-indol-3-yl)methyl]-3-methoxy-n-[(2-methylphenyl)sulfonyl]benzamide

Structural Information

Molecular Formula
C25H25N3O4S
SMILES
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)N)C)OC
InChI
InChI=1S/C25H25N3O4S/c1-16-6-4-5-7-24(16)33(30,31)27-25(29)18-9-8-17(23(13-18)32-3)12-19-15-28(2)22-11-10-20(26)14-21(19)22/h4-11,13-15H,12,26H2,1-3H3,(H,27,29)
InChIKey
HNBZIIQASMYNPG-UHFFFAOYSA-N
Compound name
4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

463.1566 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.16388 212.9
[M+Na]+ 486.14582 221.7
[M-H]- 462.14932 223.0
[M+NH4]+ 481.19042 222.5
[M+K]+ 502.11976 215.6
[M+H-H2O]+ 446.15386 203.8
[M+HCOO]- 508.15480 230.3
[M+CH3COO]- 522.17045 237.9
[M+Na-2H]- 484.13127 213.5
[M]+ 463.15605 219.3
[M]- 463.15715 219.3
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