PubChemLite - 1195941-38-8 (C27H27NO5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CCOC2=C(C=CC(=C2)C(=O)NC3(CC4=CC=CC=C4C3)C(=O)O)OC

InChI

InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)

InChIKey

SOJDTNUCCXWTMG-UHFFFAOYSA-N

Compound name

2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic 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]+	446.19621	208.3
[M+Na]+	468.17815	213.0
[M-H]-	444.18165	217.3
[M+NH4]+	463.22275	220.3
[M+K]+	484.15209	208.5
[M+H-H2O]+	428.18619	199.0
[M+HCOO]-	490.18713	227.1
[M+CH3COO]-	504.20278	231.4
[M+Na-2H]-	466.16360	207.8
[M]+	445.18838	210.9
[M]-	445.18948	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19621

208.3

[M+Na]+

468.17815

213.0

[M-H]-

444.18165

217.3

[M+NH4]+

463.22275

220.3

[M+K]+

484.15209

208.5

[M+H-H2O]+

428.18619

199.0

[M+HCOO]-

490.18713

227.1

[M+CH3COO]-

504.20278

231.4

[M+Na-2H]-

466.16360

207.8

[M]+

445.18838

210.9

[M]-

445.18948

210.9

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

1195941-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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