PubChemLite - Bebt-908 (C23H25N9O3S)

Structural Information

Molecular Formula

SMILES

CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO

InChI

InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)

InChIKey

TWJZFXHSPBBPNI-UHFFFAOYSA-N

Compound name

N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-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]+	508.18738	211.4
[M+Na]+	530.16932	223.9
[M+NH4]+	525.21392	215.1
[M+K]+	546.14326	219.4
[M-H]-	506.17282	218.4
[M+Na-2H]-	528.15477	219.3
[M]+	507.17955	215.3
[M]-	507.18065	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18738

211.4

[M+Na]+

530.16932

223.9

[M+NH4]+

525.21392

215.1

[M+K]+

546.14326

219.4

[M-H]-

506.17282

218.4

[M+Na-2H]-

528.15477

219.3

[M]+

507.17955

215.3

[M]-

507.18065

215.3

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

Bebt-908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe