PubChemLite - Schembl12215195 (C27H24N6O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NO1)C2=C3C(=C(C=C2)OC)C(=CN3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C27H24N6O4/c1-16-30-25(31-37-16)19-7-8-21(36-2)22-20(15-29-23(19)22)24(34)27(35)33-13-11-32(12-14-33)26-18-6-4-3-5-17(18)9-10-28-26/h3-10,15,29H,11-14H2,1-2H3

InChIKey

YGIVFOGEPDGNDF-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-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]+	497.19318	216.8
[M+Na]+	519.17512	224.8
[M-H]-	495.17862	224.5
[M+NH4]+	514.21972	218.0
[M+K]+	535.14906	218.3
[M+H-H2O]+	479.18316	204.0
[M+HCOO]-	541.18410	226.6
[M+CH3COO]-	555.19975	223.0
[M+Na-2H]-	517.16057	213.9
[M]+	496.18535	219.2
[M]-	496.18645	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19318

216.8

[M+Na]+

519.17512

224.8

[M-H]-

495.17862

224.5

[M+NH4]+

514.21972

218.0

[M+K]+

535.14906

218.3

[M+H-H2O]+

479.18316

204.0

[M+HCOO]-

541.18410

226.6

[M+CH3COO]-

555.19975

223.0

[M+Na-2H]-

517.16057

213.9

[M]+

496.18535

219.2

[M]-

496.18645

219.2

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

Schembl12215195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe