PubChemLite - Schembl12215194 (C28H28N6O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C(=NC3CC3)N)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C28H28N6O3/c1-37-22-9-8-20(26(29)32-18-6-7-18)24-23(22)21(16-31-24)25(35)28(36)34-14-12-33(13-15-34)27-19-5-3-2-4-17(19)10-11-30-27/h2-5,8-11,16,18,31H,6-7,12-15H2,1H3,(H2,29,32)

InChIKey

JPSVXWBLRGLMRN-UHFFFAOYSA-N

Compound name

N'-cyclopropyl-3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboximidamide

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]+	497.22958	219.6
[M+Na]+	519.21152	225.2
[M-H]-	495.21502	227.6
[M+NH4]+	514.25612	218.5
[M+K]+	535.18546	216.6
[M+H-H2O]+	479.21956	208.6
[M+HCOO]-	541.22050	232.4
[M+CH3COO]-	555.23615	224.3
[M+Na-2H]-	517.19697	218.1
[M]+	496.22175	219.0
[M]-	496.22285	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22958

219.6

[M+Na]+

519.21152

225.2

[M-H]-

495.21502

227.6

[M+NH4]+

514.25612

218.5

[M+K]+

535.18546

216.6

[M+H-H2O]+

479.21956

208.6

[M+HCOO]-

541.22050

232.4

[M+CH3COO]-

555.23615

224.3

[M+Na-2H]-

517.19697

218.1

[M]+

496.22175

219.0

[M]-

496.22285

219.0

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

Schembl12215194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe