PubChemLite - Ns00117773 (C26H23ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)NCC(C4=CC=CC=C4)O

InChI

InChI=1S/C26H23ClN2O4/c1-16-21(14-25(32)28-15-24(31)17-5-3-2-4-6-17)22-13-20(30)11-12-23(22)29(16)26(33)18-7-9-19(27)10-8-18/h2-13,24,30-31H,14-15H2,1H3,(H,28,32)

InChIKey

WTKXBAMDBPYRKN-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N-(2-hydroxy-2-phenylethyl)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]+	463.14192	210.0
[M+Na]+	485.12386	217.1
[M-H]-	461.12736	217.5
[M+NH4]+	480.16846	218.8
[M+K]+	501.09780	210.0
[M+H-H2O]+	445.13190	201.2
[M+HCOO]-	507.13284	223.6
[M+CH3COO]-	521.14849	231.7
[M+Na-2H]-	483.10931	208.1
[M]+	462.13409	214.6
[M]-	462.13519	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.14192

210.0

[M+Na]+

485.12386

217.1

[M-H]-

461.12736

217.5

[M+NH4]+

480.16846

218.8

[M+K]+

501.09780

210.0

[M+H-H2O]+

445.13190

201.2

[M+HCOO]-

507.13284

223.6

[M+CH3COO]-

521.14849

231.7

[M+Na-2H]-

483.10931

208.1

[M]+

462.13409

214.6

[M]-

462.13519

214.6

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

Ns00117773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe