PubChemLite - Cerc 006 (C21H22N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1NC(=C2)C3=C4C(=NC=NN4C(=N3)C5CCC(CC5)C(=O)O)N

InChI

InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)

InChIKey

JROFGZPOBKIAEW-UHFFFAOYSA-N

Compound name

4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic 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]+	407.18260	194.4
[M+Na]+	429.16454	203.2
[M-H]-	405.16804	198.6
[M+NH4]+	424.20914	201.9
[M+K]+	445.13848	196.0
[M+H-H2O]+	389.17258	184.0
[M+HCOO]-	451.17352	207.6
[M+CH3COO]-	465.18917	202.2
[M+Na-2H]-	427.14999	193.7
[M]+	406.17477	194.0
[M]-	406.17587	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18260

194.4

[M+Na]+

429.16454

203.2

[M-H]-

405.16804

198.6

[M+NH4]+

424.20914

201.9

[M+K]+

445.13848

196.0

[M+H-H2O]+

389.17258

184.0

[M+HCOO]-

451.17352

207.6

[M+CH3COO]-

465.18917

202.2

[M+Na-2H]-

427.14999

193.7

[M]+

406.17477

194.0

[M]-

406.17587

194.0

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

Cerc 006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe