PubChemLite - Schembl12215186 (C27H25N7O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C2=C3C(=C(C=C2)OC)C(=CN3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C27H25N7O3/c1-16-30-25(32-31-16)19-7-8-21(37-2)22-20(15-29-23(19)22)24(35)27(36)34-13-11-33(12-14-34)26-18-6-4-3-5-17(18)9-10-28-26/h3-10,15,29H,11-14H2,1-2H3,(H,30,31,32)

InChIKey

JECSTZUNLBAOLQ-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-1,2,4-triazol-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]+	496.20915	217.0
[M+Na]+	518.19109	224.4
[M-H]-	494.19459	221.8
[M+NH4]+	513.23569	217.6
[M+K]+	534.16503	215.3
[M+H-H2O]+	478.19913	204.0
[M+HCOO]-	540.20007	224.8
[M+CH3COO]-	554.21572	221.9
[M+Na-2H]-	516.17654	213.9
[M]+	495.20132	216.5
[M]-	495.20242	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.20915

217.0

[M+Na]+

518.19109

224.4

[M-H]-

494.19459

221.8

[M+NH4]+

513.23569

217.6

[M+K]+

534.16503

215.3

[M+H-H2O]+

478.19913

204.0

[M+HCOO]-

540.20007

224.8

[M+CH3COO]-

554.21572

221.9

[M+Na-2H]-

516.17654

213.9

[M]+

495.20132

216.5

[M]-

495.20242

216.5

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

Schembl12215186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe