PubChemLite - Schembl6296217 (C28H33FN2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1F)CCC2(CC(=C(C(=O)O2)SC3=CC4=C(C=C3C(C)(C)C)N=C(S4)N)O)C(C)C

InChI

InChI=1S/C28H33FN2O3S2/c1-15(2)28(11-10-17-8-7-9-19(29)16(17)3)14-21(32)24(25(33)34-28)35-22-13-23-20(31-26(30)36-23)12-18(22)27(4,5)6/h7-9,12-13,15,32H,10-11,14H2,1-6H3,(H2,30,31)

InChIKey

XCMJVTYCVFKXKU-UHFFFAOYSA-N

Compound name

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(3-fluoro-2-methylphenyl)ethyl]-4-hydroxy-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]+	529.19893	224.2
[M+Na]+	551.18087	232.6
[M-H]-	527.18437	230.8
[M+NH4]+	546.22547	232.6
[M+K]+	567.15481	226.1
[M+H-H2O]+	511.18891	216.6
[M+HCOO]-	573.18985	228.1
[M+CH3COO]-	587.20550	247.2
[M+Na-2H]-	549.16632	221.0
[M]+	528.19110	229.9
[M]-	528.19220	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19893

224.2

[M+Na]+

551.18087

232.6

[M-H]-

527.18437

230.8

[M+NH4]+

546.22547

232.6

[M+K]+

567.15481

226.1

[M+H-H2O]+

511.18891

216.6

[M+HCOO]-

573.18985

228.1

[M+CH3COO]-

587.20550

247.2

[M+Na-2H]-

549.16632

221.0

[M]+

528.19110

229.9

[M]-

528.19220

229.9

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

Schembl6296217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe