PubChemLite - N-(5-{[(2s)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1h-indazol-3-yl)benzamide (C24H22ClN5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NNC3=C2C=C(C=C3)NC(=O)[C@@H](CCN)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1

InChIKey

JDGOPNUGILVNJZ-IBGZPJMESA-N

Compound name

N-[5-[[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino]-1H-indazol-3-yl]benzamide

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]+	448.15348	203.5
[M+Na]+	470.13542	208.8
[M-H]-	446.13892	210.0
[M+NH4]+	465.18002	211.0
[M+K]+	486.10936	201.0
[M+H-H2O]+	430.14346	193.3
[M+HCOO]-	492.14440	219.3
[M+CH3COO]-	506.16005	210.8
[M+Na-2H]-	468.12087	205.3
[M]+	447.14565	204.1
[M]-	447.14675	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15348

203.5

[M+Na]+

470.13542

208.8

[M-H]-

446.13892

210.0

[M+NH4]+

465.18002

211.0

[M+K]+

486.10936

201.0

[M+H-H2O]+

430.14346

193.3

[M+HCOO]-

492.14440

219.3

[M+CH3COO]-

506.16005

210.8

[M+Na-2H]-

468.12087

205.3

[M]+

447.14565

204.1

[M]-

447.14675

204.1

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

N-(5-{[(2s)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1h-indazol-3-yl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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