PubChemLite - Schembl6298198 (C25H34N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=NN3)C(C)C)O

InChI

InChI=1S/C25H34N2O4S/c1-15(2)25(9-7-18-8-10-26-27-18)13-20(29)22(23(30)31-25)32-21-11-16(3)17(14-28)12-19(21)24(4,5)6/h8,10-12,15,28-29H,7,9,13-14H2,1-6H3,(H,26,27)

InChIKey

HUFSNCFALUNCJR-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-[2-(1H-pyrazol-5-yl)ethyl]-3H-pyran-6-one

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]+	459.23122	211.5
[M+Na]+	481.21316	217.4
[M-H]-	457.21666	215.5
[M+NH4]+	476.25776	219.0
[M+K]+	497.18710	212.4
[M+H-H2O]+	441.22120	204.5
[M+HCOO]-	503.22214	217.1
[M+CH3COO]-	517.23779	228.2
[M+Na-2H]-	479.19861	207.1
[M]+	458.22339	215.0
[M]-	458.22449	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23122

211.5

[M+Na]+

481.21316

217.4

[M-H]-

457.21666

215.5

[M+NH4]+

476.25776

219.0

[M+K]+

497.18710

212.4

[M+H-H2O]+

441.22120

204.5

[M+HCOO]-

503.22214

217.1

[M+CH3COO]-

517.23779

228.2

[M+Na-2H]-

479.19861

207.1

[M]+

458.22339

215.0

[M]-

458.22449

215.0

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

Schembl6298198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe