PubChemLite - 1235449-52-1 (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	211.8
[M+Na]+	530.16932	217.9
[M-H]-	506.17282	219.2
[M+NH4]+	525.21392	210.8
[M+K]+	546.14326	212.1
[M+H-H2O]+	490.17736	199.9
[M+HCOO]-	552.17830	221.8
[M+CH3COO]-	566.19395	217.5
[M+Na-2H]-	528.15477	214.8
[M]+	507.17955	213.8
[M]-	507.18065	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18738

211.8

[M+Na]+

530.16932

217.9

[M-H]-

506.17282

219.2

[M+NH4]+

525.21392

210.8

[M+K]+

546.14326

212.1

[M+H-H2O]+

490.17736

199.9

[M+HCOO]-

552.17830

221.8

[M+CH3COO]-

566.19395

217.5

[M+Na-2H]-

528.15477

214.8

[M]+

507.17955

213.8

[M]-

507.18065

213.8

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

1235449-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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