PubChemLite - Thz531 (C30H32ClN7O2)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

InChI

InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1

InChIKey

RUBYHLPRZRMTJO-MOVYNIQHSA-N

Compound name

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

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]+	558.23788	233.0
[M+Na]+	580.21982	245.5
[M+NH4]+	575.26442	237.1
[M+K]+	596.19376	239.5
[M-H]-	556.22332	239.7
[M+Na-2H]-	578.20527	240.6
[M]+	557.23005	236.6
[M]-	557.23115	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.23788

233.0

[M+Na]+

580.21982

245.5

[M+NH4]+

575.26442

237.1

[M+K]+

596.19376

239.5

[M-H]-

556.22332

239.7

[M+Na-2H]-

578.20527

240.6

[M]+

557.23005

236.6

[M]-

557.23115

236.6

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

Thz531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe