PubChemLite - Zilurgisertib (C30H38N4O3)

Structural Information

Molecular Formula

SMILES

C1COCCC1N2C[C@H]3C[C@]3(C2)C4=CC=C(C=C4)C5=CC(=C(N=C5)N)C(=O)NC67CCC(CC6)(CC7)O

InChI

InChI=1S/C30H38N4O3/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24/h1-4,15,17,23-24,36H,5-14,16,18-19H2,(H2,31,32)(H,33,35)/t23-,28?,29?,30+/m1/s1

InChIKey

KPRPFTOLWQQUAV-OCVAFRRMSA-N

Compound name

2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

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]+	503.30168	197.2
[M+Na]+	525.28362	198.9
[M-H]-	501.28712	200.6
[M+NH4]+	520.32822	205.0
[M+K]+	541.25756	195.3
[M+H-H2O]+	485.29166	185.7
[M+HCOO]-	547.29260	196.2
[M+CH3COO]-	561.30825	200.5
[M+Na-2H]-	523.26907	201.5
[M]+	502.29385	194.4
[M]-	502.29495	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.30168

197.2

[M+Na]+

525.28362

198.9

[M-H]-

501.28712

200.6

[M+NH4]+

520.32822

205.0

[M+K]+

541.25756

195.3

[M+H-H2O]+

485.29166

185.7

[M+HCOO]-

547.29260

196.2

[M+CH3COO]-

561.30825

200.5

[M+Na-2H]-

523.26907

201.5

[M]+

502.29385

194.4

[M]-

502.29495

194.4

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

Zilurgisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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