PubChemLite - Pf-03715455 (C35H34ClN7O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=CC=C5SCCO)C=C3)C6=CC(=C(C=C6)O)Cl

InChI

InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)

InChIKey

VGEXRDWWPSGZDH-UHFFFAOYSA-N

Compound name

1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

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]+	700.19258	260.3
[M+Na]+	722.17452	275.0
[M+NH4]+	717.21912	264.3
[M+K]+	738.14846	266.8
[M-H]-	698.17802	268.0
[M+Na-2H]-	720.15997	269.3
[M]+	699.18475	265.8
[M]-	699.18585	265.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.19258

260.3

[M+Na]+

722.17452

275.0

[M+NH4]+

717.21912

264.3

[M+K]+

738.14846

266.8

[M-H]-

698.17802

268.0

[M+Na-2H]-

720.15997

269.3

[M]+

699.18475

265.8

[M]-

699.18585

265.8

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

Pf-03715455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe