PubChemLite - Pf-3758309 (C25H30N8OS)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2

InChI

InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1

InChIKey

AYCPARAPKDAOEN-LJQANCHMSA-N

Compound name

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-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]+	491.23360	210.6
[M+Na]+	513.21554	218.5
[M-H]-	489.21904	218.7
[M+NH4]+	508.26014	220.9
[M+K]+	529.18948	213.5
[M+H-H2O]+	473.22358	202.5
[M+HCOO]-	535.22452	224.4
[M+CH3COO]-	549.24017	218.5
[M+Na-2H]-	511.20099	209.2
[M]+	490.22577	216.5
[M]-	490.22687	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.23360

210.6

[M+Na]+

513.21554

218.5

[M-H]-

489.21904

218.7

[M+NH4]+

508.26014

220.9

[M+K]+

529.18948

213.5

[M+H-H2O]+

473.22358

202.5

[M+HCOO]-

535.22452

224.4

[M+CH3COO]-

549.24017

218.5

[M+Na-2H]-

511.20099

209.2

[M]+

490.22577

216.5

[M]-

490.22687

216.5

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

Pf-3758309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe