618078-10-7 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C2=N)C(=O)NCC4CCCO4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C23H27N5O3/c24-20-17(22(29)25-14-16-9-6-12-31-16)13-18-21(28(20)15-7-2-1-3-8-15)26-19-10-4-5-11-27(19)23(18)30/h4-5,10-11,13,15-16,24H,1-3,6-9,12,14H2,(H,25,29)

InChIKey

NELTVNJYERIPEK-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-imino-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	422.218676	198.6
[M+Na]+	444.200618	203.8
[M-H]-	420.204124	206.1
[M+NH4]+	439.245223	205.5
[M+K]+	460.174558	198.1
[M+H-H2O]+	404.208660	186.6
[M+HCOO]-	466.209601	212.5
[M+CH3COO]-	480.225251	205.8
[M+Na-2H]-	442.186066	200.4
[M]+	421.21085142	194.9
[M]-	421.21194858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.218676

198.6

[M+Na]+

444.200618

203.8

[M-H]-

420.204124

206.1

[M+NH4]+

439.245223

205.5

[M+K]+

460.174558

198.1

[M+H-H2O]+

404.208660

186.6

[M+HCOO]-

466.209601

212.5

[M+CH3COO]-

480.225251

205.8

[M+Na-2H]-

442.186066

200.4

[M]+

421.21085142

194.9

[M]-

421.21194858

194.9

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

618078-10-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe