PubChemLite - Schembl12215207 (C28H25N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25N7O5/c1-40-20-7-6-18(26-31-21(32-33-26)14-22(36)37)24-23(20)19(15-30-24)25(38)28(39)35-12-10-34(11-13-35)27-17-5-3-2-4-16(17)8-9-29-27/h2-9,15,30H,10-14H2,1H3,(H,36,37)(H,31,32,33)

InChIKey

BMCNEKHCVGTOBW-UHFFFAOYSA-N

Compound name

2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetic acid

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]+	540.19898	220.9
[M+Na]+	562.18092	226.3
[M-H]-	538.18442	224.8
[M+NH4]+	557.22552	218.7
[M+K]+	578.15486	218.7
[M+H-H2O]+	522.18896	208.7
[M+HCOO]-	584.18990	226.6
[M+CH3COO]-	598.20555	224.5
[M+Na-2H]-	560.16637	217.4
[M]+	539.19115	220.5
[M]-	539.19225	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.19898

220.9

[M+Na]+

562.18092

226.3

[M-H]-

538.18442

224.8

[M+NH4]+

557.22552

218.7

[M+K]+

578.15486

218.7

[M+H-H2O]+

522.18896

208.7

[M+HCOO]-

584.18990

226.6

[M+CH3COO]-

598.20555

224.5

[M+Na-2H]-

560.16637

217.4

[M]+

539.19115

220.5

[M]-

539.19225

220.5

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

Schembl12215207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe