PubChemLite - 617697-68-4 (C23H29N5O2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C23H29N5O2/c1-3-4-12-27-19(24)17(22(29)25-16-10-6-5-7-11-16)14-18-21(27)26-20-15(2)9-8-13-28(20)23(18)30/h8-9,13-14,16,24H,3-7,10-12H2,1-2H3,(H,25,29)

InChIKey

UADWTOILLFGYNM-UHFFFAOYSA-N

Compound name

7-butyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-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]+	408.23940	201.1
[M+Na]+	430.22134	208.2
[M-H]-	406.22484	205.1
[M+NH4]+	425.26594	209.1
[M+K]+	446.19528	200.8
[M+H-H2O]+	390.22938	189.2
[M+HCOO]-	452.23032	216.4
[M+CH3COO]-	466.24597	208.5
[M+Na-2H]-	428.20679	204.4
[M]+	407.23157	200.2
[M]-	407.23267	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.23940

201.1

[M+Na]+

430.22134

208.2

[M-H]-

406.22484

205.1

[M+NH4]+

425.26594

209.1

[M+K]+

446.19528

200.8

[M+H-H2O]+

390.22938

189.2

[M+HCOO]-

452.23032

216.4

[M+CH3COO]-

466.24597

208.5

[M+Na-2H]-

428.20679

204.4

[M]+

407.23157

200.2

[M]-

407.23267

200.2

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

617697-68-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe