PubChemLite - Schembl6297754 (C34H37FN2O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1CC(=C(C(=O)O1)CCC2=C(C=CC(=C2)SC3=CC4=C(C=C3C(C)C)N=C(S4)N)CCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C34H37FN2O3S2/c1-19(2)27-16-28-32(42-34(36)37-28)18-31(27)41-25-13-9-22(8-5-21-6-11-24(35)12-7-21)23(15-25)10-14-26-29(38)17-30(20(3)4)40-33(26)39/h6-7,9,11-13,15-16,18-20,30,38H,5,8,10,14,17H2,1-4H3,(H2,36,37)

InChIKey

SNOFSPQQLXVXLN-UHFFFAOYSA-N

Compound name

5-[2-[5-[(2-amino-5-propan-2-yl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]phenyl]ethyl]-4-hydroxy-2-propan-2-yl-2,3-dihydropyran-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]+	605.23024	245.3
[M+Na]+	627.21218	251.5
[M-H]-	603.21568	254.3
[M+NH4]+	622.25678	247.9
[M+K]+	643.18612	243.4
[M+H-H2O]+	587.22022	235.4
[M+HCOO]-	649.22116	249.0
[M+CH3COO]-	663.23681	249.9
[M+Na-2H]-	625.19763	237.0
[M]+	604.22241	250.2
[M]-	604.22351	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23024

245.3

[M+Na]+

627.21218

251.5

[M-H]-

603.21568

254.3

[M+NH4]+

622.25678

247.9

[M+K]+

643.18612

243.4

[M+H-H2O]+

587.22022

235.4

[M+HCOO]-

649.22116

249.0

[M+CH3COO]-

663.23681

249.9

[M+Na-2H]-

625.19763

237.0

[M]+

604.22241

250.2

[M]-

604.22351

250.2

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

Schembl6297754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe