PubChemLite - Bevurogant (C26H28N8O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C2CC2)C3=NC=C4C(=N3)N(C(=O)C(=N4)NCC5=NC=C(C=C5)S(=O)(=O)C)[C@@H](C)C6CC6

InChI

InChI=1S/C26H28N8O3S/c1-14-21(22(17-6-7-17)31-13-30-14)23-29-12-20-25(33-23)34(15(2)16-4-5-16)26(35)24(32-20)28-10-18-8-9-19(11-27-18)38(3,36)37/h8-9,11-13,15-17H,4-7,10H2,1-3H3,(H,28,32)/t15-/m0/s1

InChIKey

HVVHIBHBDCYLDI-HNNXBMFYSA-N

Compound name

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonylpyridin-2-yl)methylamino]pteridin-7-one

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]+	533.20778	255.8
[M+Na]+	555.18972	264.2
[M-H]-	531.19322	261.1
[M+NH4]+	550.23432	245.0
[M+K]+	571.16366	252.9
[M+H-H2O]+	515.19776	246.1
[M+HCOO]-	577.19870	262.3
[M+CH3COO]-	591.21435	256.6
[M+Na-2H]-	553.17517	252.2
[M]+	532.19995	261.1
[M]-	532.20105	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.20778

255.8

[M+Na]+

555.18972

264.2

[M-H]-

531.19322

261.1

[M+NH4]+

550.23432

245.0

[M+K]+

571.16366

252.9

[M+H-H2O]+

515.19776

246.1

[M+HCOO]-

577.19870

262.3

[M+CH3COO]-

591.21435

256.6

[M+Na-2H]-

553.17517

252.2

[M]+

532.19995

261.1

[M]-

532.20105

261.1

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

Bevurogant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe