PubChemLite - Brn 6543939 (C25H29NO5S)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=CC(=C(C=C2O1)C(C)(C)C)O)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

InChI

InChI=1S/C25H29NO5S/c1-24(2,3)18-13-20-16(12-19(18)27)9-10-25(4,31-20)14-30-17-7-5-15(6-8-17)11-21-22(28)26-23(29)32-21/h5-8,12-13,21,27H,9-11,14H2,1-4H3,(H,26,28,29)

InChIKey

KMCXNGXUURGATQ-UHFFFAOYSA-N

Compound name

5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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]+	456.18392	209.4
[M+Na]+	478.16586	215.6
[M-H]-	454.16936	216.3
[M+NH4]+	473.21046	219.6
[M+K]+	494.13980	211.2
[M+H-H2O]+	438.17390	202.5
[M+HCOO]-	500.17484	216.0
[M+CH3COO]-	514.19049	227.1
[M+Na-2H]-	476.15131	208.0
[M]+	455.17609	211.7
[M]-	455.17719	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18392

209.4

[M+Na]+

478.16586

215.6

[M-H]-

454.16936

216.3

[M+NH4]+

473.21046

219.6

[M+K]+

494.13980

211.2

[M+H-H2O]+

438.17390

202.5

[M+HCOO]-

500.17484

216.0

[M+CH3COO]-

514.19049

227.1

[M+Na-2H]-

476.15131

208.0

[M]+

455.17609

211.7

[M]-

455.17719

211.7

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

Brn 6543939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe