PubChemLite - 91262-95-2 (C25H25N9O2)

Structural Information

Molecular Formula

SMILES

CC1=C2CN(C(=O)C2=NC=C1C3=NC(=C4C=NC(=CC4=C3)NC5=NN6CC(=O)N(CCC6=C5)C)N)C

InChI

InChI=1S/C25H25N9O2/c1-13-16(9-28-23-18(13)11-33(3)25(23)36)19-6-14-7-20(27-10-17(14)24(26)29-19)30-21-8-15-4-5-32(2)22(35)12-34(15)31-21/h6-10H,4-5,11-12H2,1-3H3,(H2,26,29)(H,27,30,31)

InChIKey

PYRBDKAMXQEVJR-UHFFFAOYSA-N

Compound name

2-[[8-amino-6-(4,6-dimethyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-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]+	484.22041	227.4
[M+Na]+	506.20235	239.2
[M-H]-	482.20585	235.1
[M+NH4]+	501.24695	232.0
[M+K]+	522.17629	233.9
[M+H-H2O]+	466.21039	213.2
[M+HCOO]-	528.21133	239.4
[M+CH3COO]-	542.22698	233.8
[M+Na-2H]-	504.18780	224.7
[M]+	483.21258	226.9
[M]-	483.21368	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.22041

227.4

[M+Na]+

506.20235

239.2

[M-H]-

482.20585

235.1

[M+NH4]+

501.24695

232.0

[M+K]+

522.17629

233.9

[M+H-H2O]+

466.21039

213.2

[M+HCOO]-

528.21133

239.4

[M+CH3COO]-

542.22698

233.8

[M+Na-2H]-

504.18780

224.7

[M]+

483.21258

226.9

[M]-

483.21368

226.9

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

91262-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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