PubChemLite - Brn 6542848 (C23H25NO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CCC(O2)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C

InChI

InChI=1S/C23H25NO5S/c1-12-13(2)21-18(14(3)20(12)25)9-8-17(29-21)11-28-16-6-4-15(5-7-16)10-19-22(26)24-23(27)30-19/h4-7,17,19,25H,8-11H2,1-3H3,(H,24,26,27)

InChIKey

GHVMCVHCRDMSIU-UHFFFAOYSA-N

Compound name

5-[[4-[(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-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]+	428.15264	201.8
[M+Na]+	450.13458	209.3
[M-H]-	426.13808	209.4
[M+NH4]+	445.17918	211.5
[M+K]+	466.10852	204.1
[M+H-H2O]+	410.14262	194.5
[M+HCOO]-	472.14356	210.5
[M+CH3COO]-	486.15921	224.7
[M+Na-2H]-	448.12003	196.9
[M]+	427.14481	204.4
[M]-	427.14591	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15264

201.8

[M+Na]+

450.13458

209.3

[M-H]-

426.13808

209.4

[M+NH4]+

445.17918

211.5

[M+K]+

466.10852

204.1

[M+H-H2O]+

410.14262

194.5

[M+HCOO]-

472.14356

210.5

[M+CH3COO]-

486.15921

224.7

[M+Na-2H]-

448.12003

196.9

[M]+

427.14481

204.4

[M]-

427.14591

204.4

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

Brn 6542848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe