Nacresertib (C22H26N4O4)

Structural Information

Molecular Formula

SMILES

CC1=[N+](C(=CC=C1)C(=O)NC2=CC3=CN(N=C3C=C2OC)C4CCC(CC4)(C)O)[O-]

InChI

InChI=1S/C22H26N4O4/c1-14-5-4-6-19(26(14)29)21(27)23-18-11-15-13-25(24-17(15)12-20(18)30-3)16-7-9-22(2,28)10-8-16/h4-6,11-13,16,28H,7-10H2,1-3H3,(H,23,27)

InChIKey

XYPANWHZPSKPMX-UHFFFAOYSA-N

Compound name

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-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]+	411.202676	198.1
[M+Na]+	433.184618	204.2
[M-H]-	409.188124	202.9
[M+NH4]+	428.229223	207.0
[M+K]+	449.158558	193.9
[M+H-H2O]+	393.192660	192.0
[M+HCOO]-	455.193601	212.7
[M+CH3COO]-	469.209251	215.0
[M+Na-2H]-	431.170066	201.4
[M]+	410.19485142	195.7
[M]-	410.19594858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.202676

198.1

[M+Na]+

433.184618

204.2

[M-H]-

409.188124

202.9

[M+NH4]+

428.229223

207.0

[M+K]+

449.158558

193.9

[M+H-H2O]+

393.192660

192.0

[M+HCOO]-

455.193601

212.7

[M+CH3COO]-

469.209251

215.0

[M+Na-2H]-

431.170066

201.4

[M]+

410.19485142

195.7

[M]-

410.19594858

195.7

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

Nacresertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe