PubChemLite - Jtt 551 (C34H43N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C3=CSC(=N3)CN(CC4=NC=C(S4)C(C)(C)C)CC(=O)O

InChI

InChI=1S/C34H43N3O3S2/c1-6-8-25(9-7-2)26-14-16-28(17-15-26)40-22-24-10-12-27(13-11-24)29-23-41-32(36-29)20-37(21-33(38)39)19-31-35-18-30(42-31)34(3,4)5/h10-18,23,25H,6-9,19-22H2,1-5H3,(H,38,39)

InChIKey

FKGBFRNVTCFMGU-UHFFFAOYSA-N

Compound name

2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

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]+	606.28188	245.5
[M+Na]+	628.26382	255.6
[M+NH4]+	623.30842	250.3
[M+K]+	644.23776	248.2
[M-H]-	604.26732	251.2
[M+Na-2H]-	626.24927	252.5
[M]+	605.27405	249.5
[M]-	605.27515	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.28188

245.5

[M+Na]+

628.26382

255.6

[M+NH4]+

623.30842

250.3

[M+K]+

644.23776

248.2

[M-H]-

604.26732

251.2

[M+Na-2H]-

626.24927

252.5

[M]+

605.27405

249.5

[M]-

605.27515

249.5

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

Jtt 551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe