PubChemLite - Schembl6296401 (C27H31FN2O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1(CC(=C(C(=O)O1)SC2=CC3=C(C=C2C(C)(C)C)N=C(S3)N)O)CCC4=CC(=CC=C4)F

InChI

InChI=1S/C27H31FN2O3S2/c1-15(2)27(10-9-16-7-6-8-17(28)11-16)14-20(31)23(24(32)33-27)34-21-13-22-19(30-25(29)35-22)12-18(21)26(3,4)5/h6-8,11-13,15,31H,9-10,14H2,1-5H3,(H2,29,30)

InChIKey

REINFAACIRNNDY-UHFFFAOYSA-N

Compound name

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(3-fluorophenyl)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]+	515.18328	220.3
[M+Na]+	537.16522	228.5
[M-H]-	513.16872	226.8
[M+NH4]+	532.20982	229.1
[M+K]+	553.13916	222.0
[M+H-H2O]+	497.17326	212.7
[M+HCOO]-	559.17420	224.7
[M+CH3COO]-	573.18985	243.0
[M+Na-2H]-	535.15067	218.1
[M]+	514.17545	225.3
[M]-	514.17655	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.18328

220.3

[M+Na]+

537.16522

228.5

[M-H]-

513.16872

226.8

[M+NH4]+

532.20982

229.1

[M+K]+

553.13916

222.0

[M+H-H2O]+

497.17326

212.7

[M+HCOO]-

559.17420

224.7

[M+CH3COO]-

573.18985

243.0

[M+Na-2H]-

535.15067

218.1

[M]+

514.17545

225.3

[M]-

514.17655

225.3

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

Schembl6296401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe