510762-32-0 (C24H29N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCC5

InChI

InChI=1S/C24H29N5O2/c1-15-8-7-13-28-21(15)27-22-19(24(28)31)14-18(23(30)26-16-9-5-6-10-16)20(25)29(22)17-11-3-2-4-12-17/h7-8,13-14,16-17,25H,2-6,9-12H2,1H3,(H,26,30)

InChIKey

PMBBLHWSKNDLKJ-UHFFFAOYSA-N

Compound name

7-cyclohexyl-N-cyclopentyl-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]+	420.239396	200.5
[M+Na]+	442.221338	206.1
[M-H]-	418.224844	207.5
[M+NH4]+	437.265943	209.2
[M+K]+	458.195278	198.6
[M+H-H2O]+	402.229380	188.7
[M+HCOO]-	464.230321	214.8
[M+CH3COO]-	478.245971	207.7
[M+Na-2H]-	440.206786	200.7
[M]+	419.23157142	195.6
[M]-	419.23266858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.239396

200.5

[M+Na]+

442.221338

206.1

[M-H]-

418.224844

207.5

[M+NH4]+

437.265943

209.2

[M+K]+

458.195278

198.6

[M+H-H2O]+

402.229380

188.7

[M+HCOO]-

464.230321

214.8

[M+CH3COO]-

478.245971

207.7

[M+Na-2H]-

440.206786

200.7

[M]+

419.23157142

195.6

[M]-

419.23266858

195.6

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

510762-32-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe