PubChemLite - Schembl12215245 (C26H25N9O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=NC(=CC6=CC=CC=C65)N)OC

InChI

InChI=1S/C26H25N9O3/c1-15-30-14-35(32-15)25-22-21(19(38-2)13-29-25)18(12-28-22)23(36)26(37)34-9-7-33(8-10-34)24-17-6-4-3-5-16(17)11-20(27)31-24/h3-6,11-14,28H,7-10H2,1-2H3,(H2,27,31)

InChIKey

OLCFKDZVKRDILL-UHFFFAOYSA-N

Compound name

1-[4-(3-aminoisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	512.21532	219.8
[M+Na]+	534.19726	228.0
[M-H]-	510.20076	225.1
[M+NH4]+	529.24186	219.0
[M+K]+	550.17120	219.2
[M+H-H2O]+	494.20530	206.8
[M+HCOO]-	556.20624	228.5
[M+CH3COO]-	570.22189	224.6
[M+Na-2H]-	532.18271	217.3
[M]+	511.20749	220.3
[M]-	511.20859	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21532

219.8

[M+Na]+

534.19726

228.0

[M-H]-

510.20076

225.1

[M+NH4]+

529.24186

219.0

[M+K]+

550.17120

219.2

[M+H-H2O]+

494.20530

206.8

[M+HCOO]-

556.20624

228.5

[M+CH3COO]-

570.22189

224.6

[M+Na-2H]-

532.18271

217.3

[M]+

511.20749

220.3

[M]-

511.20859

220.3

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

Schembl12215245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe