PubChemLite - Schembl12215203 (C27H25N9O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25N9O4/c1-40-20-7-6-18(25-31-33-36(32-25)15-21(28)37)23-22(20)19(14-30-23)24(38)27(39)35-12-10-34(11-13-35)26-17-5-3-2-4-16(17)8-9-29-26/h2-9,14,30H,10-13,15H2,1H3,(H2,28,37)

InChIKey

PSPKCUPFAKQUCI-UHFFFAOYSA-N

Compound name

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

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]+	540.21022	220.6
[M+Na]+	562.19216	226.8
[M-H]-	538.19566	225.6
[M+NH4]+	557.23676	218.1
[M+K]+	578.16610	219.1
[M+H-H2O]+	522.20020	207.6
[M+HCOO]-	584.20114	228.4
[M+CH3COO]-	598.21679	224.6
[M+Na-2H]-	560.17761	218.3
[M]+	539.20239	221.0
[M]-	539.20349	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.21022

220.6

[M+Na]+

562.19216

226.8

[M-H]-

538.19566

225.6

[M+NH4]+

557.23676

218.1

[M+K]+

578.16610

219.1

[M+H-H2O]+

522.20020

207.6

[M+HCOO]-

584.20114

228.4

[M+CH3COO]-

598.21679

224.6

[M+Na-2H]-

560.17761

218.3

[M]+

539.20239

221.0

[M]-

539.20349

221.0

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

Schembl12215203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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