PubChemLite - Glycinamide, n-[[5-chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1h-indol-2-yl]carbonyl]glycyl- (C21H21ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC(=O)NCC(=O)N)C

InChI

InChI=1S/C21H21ClN4O5S/c1-11-5-12(2)7-14(6-11)32(30,31)20-15-8-13(22)3-4-16(15)26-19(20)21(29)25-10-18(28)24-9-17(23)27/h3-8,26H,9-10H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)

InChIKey

MCUUPKPNNDUJOZ-UHFFFAOYSA-N

Compound name

N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.09941	209.6
[M+Na]+	499.08135	216.7
[M-H]-	475.08485	215.2
[M+NH4]+	494.12595	218.5
[M+K]+	515.05529	210.7
[M+H-H2O]+	459.08939	203.1
[M+HCOO]-	521.09033	220.7
[M+CH3COO]-	535.10598	237.6
[M+Na-2H]-	497.06680	209.3
[M]+	476.09158	215.6
[M]-	476.09268	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.09941

209.6

[M+Na]+

499.08135

216.7

[M-H]-

475.08485

215.2

[M+NH4]+

494.12595

218.5

[M+K]+

515.05529

210.7

[M+H-H2O]+

459.08939

203.1

[M+HCOO]-

521.09033

220.7

[M+CH3COO]-

535.10598

237.6

[M+Na-2H]-

497.06680

209.3

[M]+

476.09158

215.6

[M]-

476.09268

215.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Glycinamide, n-[[5-chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1h-indol-2-yl]carbonyl]glycyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe