PubChemLite - Alaninamide, n-[[5-chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1h-indol-2-yl]carbonyl]glycyl- (C22H23ClN4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23ClN4O5S/c1-11-6-12(2)8-15(7-11)33(31,32)20-16-9-14(23)4-5-17(16)27-19(20)22(30)25-10-18(28)26-13(3)21(24)29/h4-9,13,27H,10H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)

InChIKey

VVNIIISCYLXDSE-UHFFFAOYSA-N

Compound name

N-[2-[(1-amino-1-oxopropan-2-yl)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]+	491.11504	213.1
[M+Na]+	513.09698	219.3
[M-H]-	489.10048	218.6
[M+NH4]+	508.14158	221.3
[M+K]+	529.07092	214.0
[M+H-H2O]+	473.10502	206.7
[M+HCOO]-	535.10596	222.8
[M+CH3COO]-	549.12161	241.5
[M+Na-2H]-	511.08243	211.5
[M]+	490.10721	218.9
[M]-	490.10831	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11504

213.1

[M+Na]+

513.09698

219.3

[M-H]-

489.10048

218.6

[M+NH4]+

508.14158

221.3

[M+K]+

529.07092

214.0

[M+H-H2O]+

473.10502

206.7

[M+HCOO]-

535.10596

222.8

[M+CH3COO]-

549.12161

241.5

[M+Na-2H]-

511.08243

211.5

[M]+

490.10721

218.9

[M]-

490.10831

218.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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