PubChemLite - Schembl12215201 (C28H26N8O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NN(N=N3)CC(=O)OC)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C28H26N8O5/c1-40-21-8-7-19(26-31-33-36(32-26)16-22(37)41-2)24-23(21)20(15-30-24)25(38)28(39)35-13-11-34(12-14-35)27-18-6-4-3-5-17(18)9-10-29-27/h3-10,15,30H,11-14,16H2,1-2H3

InChIKey

JYJUMGOEEVBXNH-UHFFFAOYSA-N

Compound name

methyl 2-[5-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]tetrazol-2-yl]acetate

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]+	555.20992	225.6
[M+Na]+	577.19186	231.8
[M-H]-	553.19536	230.6
[M+NH4]+	572.23646	222.7
[M+K]+	593.16580	224.8
[M+H-H2O]+	537.19990	212.1
[M+HCOO]-	599.20084	232.5
[M+CH3COO]-	613.21649	229.5
[M+Na-2H]-	575.17731	222.3
[M]+	554.20209	228.4
[M]-	554.20319	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.20992

225.6

[M+Na]+

577.19186

231.8

[M-H]-

553.19536

230.6

[M+NH4]+

572.23646

222.7

[M+K]+

593.16580

224.8

[M+H-H2O]+

537.19990

212.1

[M+HCOO]-

599.20084

232.5

[M+CH3COO]-

613.21649

229.5

[M+Na-2H]-

575.17731

222.3

[M]+

554.20209

228.4

[M]-

554.20319

228.4

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

Schembl12215201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe