618078-04-9 (C24H29N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)C5CCCCC5

InChI

InChI=1S/C24H29N5O2/c25-21-18(23(30)26-16-9-3-1-4-10-16)15-19-22(29(21)17-11-5-2-6-12-17)27-20-13-7-8-14-28(20)24(19)31/h7-8,13-17,25H,1-6,9-12H2,(H,26,30)

InChIKey

OCXNFKOWFZPFCO-UHFFFAOYSA-N

Compound name

N,7-dicyclohexyl-6-imino-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]+	420.239396	199.4
[M+Na]+	442.221338	203.2
[M-H]-	418.224844	205.0
[M+NH4]+	437.265943	205.5
[M+K]+	458.195278	195.6
[M+H-H2O]+	402.229380	186.0
[M+HCOO]-	464.230321	211.2
[M+CH3COO]-	478.245971	205.2
[M+Na-2H]-	440.206786	202.5
[M]+	419.23157142	191.5
[M]-	419.23266858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.239396

199.4

[M+Na]+

442.221338

203.2

[M-H]-

418.224844

205.0

[M+NH4]+

437.265943

205.5

[M+K]+

458.195278

195.6

[M+H-H2O]+

402.229380

186.0

[M+HCOO]-

464.230321

211.2

[M+CH3COO]-

478.245971

205.2

[M+Na-2H]-

440.206786

202.5

[M]+

419.23157142

191.5

[M]-

419.23266858

191.5

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

618078-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe