PubChemLite - Chembl3884763 (C25H22ClN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC(=C(C=C3)N)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H22ClN3O4/c26-18-8-5-15(6-9-18)14-33-23-12-16(7-10-20(23)27)24(30)29-22(25(31)32)11-17-13-28-21-4-2-1-3-19(17)21/h1-10,12-13,22,28H,11,14,27H2,(H,29,30)(H,31,32)/t22-/m0/s1

InChIKey

XARQBYAMHGZGSC-QFIPXVFZSA-N

Compound name

(2S)-2-[[4-amino-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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]+	464.13716	207.4
[M+Na]+	486.11910	213.0
[M-H]-	462.12260	214.1
[M+NH4]+	481.16370	215.1
[M+K]+	502.09304	206.1
[M+H-H2O]+	446.12714	198.4
[M+HCOO]-	508.12808	221.9
[M+CH3COO]-	522.14373	233.1
[M+Na-2H]-	484.10455	206.7
[M]+	463.12933	209.8
[M]-	463.13043	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13716

207.4

[M+Na]+

486.11910

213.0

[M-H]-

462.12260

214.1

[M+NH4]+

481.16370

215.1

[M+K]+

502.09304

206.1

[M+H-H2O]+

446.12714

198.4

[M+HCOO]-

508.12808

221.9

[M+CH3COO]-

522.14373

233.1

[M+Na-2H]-

484.10455

206.7

[M]+

463.12933

209.8

[M]-

463.13043

209.8

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

Chembl3884763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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