PubChemLite - 118414-82-7 (C27H34ClNO2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

InChIKey

QAOAOVKBIIKRNL-UHFFFAOYSA-N

Compound name

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic 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]+	472.20718	217.7
[M+Na]+	494.18912	225.7
[M-H]-	470.19262	223.3
[M+NH4]+	489.23372	229.1
[M+K]+	510.16306	218.6
[M+H-H2O]+	454.19716	211.4
[M+HCOO]-	516.19810	222.7
[M+CH3COO]-	530.21375	235.7
[M+Na-2H]-	492.17457	214.1
[M]+	471.19935	227.4
[M]-	471.20045	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.20718

217.7

[M+Na]+

494.18912

225.7

[M-H]-

470.19262

223.3

[M+NH4]+

489.23372

229.1

[M+K]+

510.16306

218.6

[M+H-H2O]+

454.19716

211.4

[M+HCOO]-

516.19810

222.7

[M+CH3COO]-

530.21375

235.7

[M+Na-2H]-

492.17457

214.1

[M]+

471.19935

227.4

[M]-

471.20045

227.4

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

118414-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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