PubChemLite - Ocadusertib (C25H25N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC2=C(C=C1)OC[C@@H](C(=O)N2C)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4)O

InChI

InChI=1S/C25H25N5O4/c1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29)/t18-/m0/s1

InChIKey

SQBZJKIINNRUFC-SFHVURJKSA-N

Compound name

5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-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]+	460.19792	215.0
[M+Na]+	482.17986	221.4
[M-H]-	458.18336	215.9
[M+NH4]+	477.22446	216.0
[M+K]+	498.15380	218.1
[M+H-H2O]+	442.18790	196.9
[M+HCOO]-	504.18884	219.4
[M+CH3COO]-	518.20449	218.2
[M+Na-2H]-	480.16531	212.3
[M]+	459.19009	205.6
[M]-	459.19119	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19792

215.0

[M+Na]+

482.17986

221.4

[M-H]-

458.18336

215.9

[M+NH4]+

477.22446

216.0

[M+K]+

498.15380

218.1

[M+H-H2O]+

442.18790

196.9

[M+HCOO]-

504.18884

219.4

[M+CH3COO]-

518.20449

218.2

[M+Na-2H]-

480.16531

212.3

[M]+

459.19009

205.6

[M]-

459.19119

205.6

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

Ocadusertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe