PubChemLite - (2s)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1h-indol-5-yl)-2-ethoxypropanoic acid (C24H23ClN2O4)

Structural Information

Molecular Formula

SMILES

CCO[C@@H](CC1=CC2=C(C=C1)N(C=C2)CC3=C(OC(=N3)C4=CC=CC=C4Cl)C)C(=O)O

InChI

InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1

InChIKey

PAWOPJKHTZCKMT-QFIPXVFZSA-N

Compound name

(2S)-3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic 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]+	439.14192	205.5
[M+Na]+	461.12386	214.8
[M-H]-	437.12736	214.2
[M+NH4]+	456.16846	215.7
[M+K]+	477.09780	209.5
[M+H-H2O]+	421.13190	196.9
[M+HCOO]-	483.13284	219.5
[M+CH3COO]-	497.14849	215.2
[M+Na-2H]-	459.10931	202.6
[M]+	438.13409	214.9
[M]-	438.13519	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14192

205.5

[M+Na]+

461.12386

214.8

[M-H]-

437.12736

214.2

[M+NH4]+

456.16846

215.7

[M+K]+

477.09780

209.5

[M+H-H2O]+

421.13190

196.9

[M+HCOO]-

483.13284

219.5

[M+CH3COO]-

497.14849

215.2

[M+Na-2H]-

459.10931

202.6

[M]+

438.13409

214.9

[M]-

438.13519

214.9

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

(2s)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1h-indol-5-yl)-2-ethoxypropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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