PubChemLite - Pevonedistat (C21H25N5O4S)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N

InChI

InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1

InChIKey

MPUQHZXIXSTTDU-QXGSTGNESA-N

Compound name

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

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]+	444.17000	198.1
[M+Na]+	466.15194	205.7
[M-H]-	442.15544	206.1
[M+NH4]+	461.19654	210.0
[M+K]+	482.12588	201.2
[M+H-H2O]+	426.15998	192.0
[M+HCOO]-	488.16092	211.7
[M+CH3COO]-	502.17657	206.9
[M+Na-2H]-	464.13739	197.7
[M]+	443.16217	201.1
[M]-	443.16327	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17000

198.1

[M+Na]+

466.15194

205.7

[M-H]-

442.15544

206.1

[M+NH4]+

461.19654

210.0

[M+K]+

482.12588

201.2

[M+H-H2O]+

426.15998

192.0

[M+HCOO]-

488.16092

211.7

[M+CH3COO]-

502.17657

206.9

[M+Na-2H]-

464.13739

197.7

[M]+

443.16217

201.1

[M]-

443.16327

201.1

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

Pevonedistat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe