PubChemLite - Schembl12215190 (C26H24N8O3)

Structural Information

Molecular Formula

SMILES

CN1N=C(N=N1)C2=C3C(=C(C=C2)OC)C(=CN3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C26H24N8O3/c1-32-30-24(29-31-32)18-7-8-20(37-2)21-19(15-28-22(18)21)23(35)26(36)34-13-11-33(12-14-34)25-17-6-4-3-5-16(17)9-10-27-25/h3-10,15,28H,11-14H2,1-2H3

InChIKey

UANLPIFIXWJUSG-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(2-methyltetrazol-5-yl)-1H-indol-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]+	497.20442	217.2
[M+Na]+	519.18636	225.4
[M-H]-	495.18986	222.2
[M+NH4]+	514.23096	217.1
[M+K]+	535.16030	216.6
[M+H-H2O]+	479.19440	203.5
[M+HCOO]-	541.19534	225.3
[M+CH3COO]-	555.21099	222.2
[M+Na-2H]-	517.17181	214.7
[M]+	496.19659	218.3
[M]-	496.19769	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20442

217.2

[M+Na]+

519.18636

225.4

[M-H]-

495.18986

222.2

[M+NH4]+

514.23096

217.1

[M+K]+

535.16030

216.6

[M+H-H2O]+

479.19440

203.5

[M+HCOO]-

541.19534

225.3

[M+CH3COO]-

555.21099

222.2

[M+Na-2H]-

517.17181

214.7

[M]+

496.19659

218.3

[M]-

496.19769

218.3

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

Schembl12215190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe