PubChemLite - 713139-25-4 (C25H31NO4S)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)

InChIKey

CKVYPTIWERNFSU-UHFFFAOYSA-N

Compound name

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-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]+	442.20468	205.3
[M+Na]+	464.18662	205.0
[M-H]-	440.19012	214.6
[M+NH4]+	459.23122	214.6
[M+K]+	480.16056	200.9
[M+H-H2O]+	424.19466	197.1
[M+HCOO]-	486.19560	213.5
[M+CH3COO]-	500.21125	228.6
[M+Na-2H]-	462.17207	197.2
[M]+	441.19685	199.6
[M]-	441.19795	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20468

205.3

[M+Na]+

464.18662

205.0

[M-H]-

440.19012

214.6

[M+NH4]+

459.23122

214.6

[M+K]+

480.16056

200.9

[M+H-H2O]+

424.19466

197.1

[M+HCOO]-

486.19560

213.5

[M+CH3COO]-

500.21125

228.6

[M+Na-2H]-

462.17207

197.2

[M]+

441.19685

199.6

[M]-

441.19795

199.6

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

713139-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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