PubChemLite - Schembl6297815 (C26H35NO3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)CCC2(CC(=C(C(=O)O2)SC3=C(C=C(C(=C3)C)N)C(C)(C)C)O)C(C)C

InChI

InChI=1S/C26H35NO3S2/c1-15(2)26(10-8-21-16(3)9-11-31-21)14-20(28)23(24(29)30-26)32-22-12-17(4)19(27)13-18(22)25(5,6)7/h9,11-13,15,28H,8,10,14,27H2,1-7H3

InChIKey

RRTRWQKETYQEPJ-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-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]+	474.21312	211.6
[M+Na]+	496.19506	217.7
[M-H]-	472.19856	219.4
[M+NH4]+	491.23966	222.5
[M+K]+	512.16900	212.2
[M+H-H2O]+	456.20310	205.8
[M+HCOO]-	518.20404	217.1
[M+CH3COO]-	532.21969	237.6
[M+Na-2H]-	494.18051	206.6
[M]+	473.20529	216.3
[M]-	473.20639	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.21312

211.6

[M+Na]+

496.19506

217.7

[M-H]-

472.19856

219.4

[M+NH4]+

491.23966

222.5

[M+K]+

512.16900

212.2

[M+H-H2O]+

456.20310

205.8

[M+HCOO]-

518.20404

217.1

[M+CH3COO]-

532.21969

237.6

[M+Na-2H]-

494.18051

206.6

[M]+

473.20529

216.3

[M]-

473.20639

216.3

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

Schembl6297815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe