PubChemLite - 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[(1r)-1-(hydroxymethyl)propyl]acetamide (C23H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](CO)NC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1

InChIKey

GKJWXEORYGBJFS-QGZVFWFLSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxybutan-2-yl]acetamide

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]+	429.15758	202.9
[M+Na]+	451.13952	210.8
[M-H]-	427.14302	208.6
[M+NH4]+	446.18412	214.5
[M+K]+	467.11346	205.0
[M+H-H2O]+	411.14756	195.2
[M+HCOO]-	473.14850	217.9
[M+CH3COO]-	487.16415	228.8
[M+Na-2H]-	449.12497	200.5
[M]+	428.14975	210.7
[M]-	428.15085	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15758

202.9

[M+Na]+

451.13952

210.8

[M-H]-

427.14302

208.6

[M+NH4]+

446.18412

214.5

[M+K]+

467.11346

205.0

[M+H-H2O]+

411.14756

195.2

[M+HCOO]-

473.14850

217.9

[M+CH3COO]-

487.16415

228.8

[M+Na-2H]-

449.12497

200.5

[M]+

428.14975

210.7

[M]-

428.15085

210.7

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-[(1r)-1-(hydroxymethyl)propyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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