PubChemLite - Glycinamide, n-[[5-chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1h-indol-2-yl]carbonyl]glycylglycyl- (C23H24ClN5O6S)

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)NCC(=O)N)C

InChI

InChI=1S/C23H24ClN5O6S/c1-12-5-13(2)7-15(6-12)36(34,35)22-16-8-14(24)3-4-17(16)29-21(22)23(33)28-11-20(32)27-10-19(31)26-9-18(25)30/h3-8,29H,9-11H2,1-2H3,(H2,25,30)(H,26,31)(H,27,32)(H,28,33)

InChIKey

YKGXTLAGEPZORK-UHFFFAOYSA-N

Compound name

N-[2-[[2-[(2-amino-2-oxoethyl)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]+	534.12088	221.8
[M+Na]+	556.10282	226.3
[M-H]-	532.10632	227.0
[M+NH4]+	551.14742	227.7
[M+K]+	572.07676	221.6
[M+H-H2O]+	516.11086	214.8
[M+HCOO]-	578.11180	232.5
[M+CH3COO]-	592.12745	250.9
[M+Na-2H]-	554.08827	221.3
[M]+	533.11305	227.7
[M]-	533.11415	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.12088

221.8

[M+Na]+

556.10282

226.3

[M-H]-

532.10632

227.0

[M+NH4]+

551.14742

227.7

[M+K]+

572.07676

221.6

[M+H-H2O]+

516.11086

214.8

[M+HCOO]-

578.11180

232.5

[M+CH3COO]-

592.12745

250.9

[M+Na-2H]-

554.08827

221.3

[M]+

533.11305

227.7

[M]-

533.11415

227.7

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]glycylglycyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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