617694-56-1 (C27H29N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NCCC5=CC=CC=C5

InChI

InChI=1S/C27H29N5O2/c1-18-9-8-16-31-24(18)30-25-22(27(31)34)17-21(23(28)32(25)20-12-6-3-7-13-20)26(33)29-15-14-19-10-4-2-5-11-19/h2,4-5,8-11,16-17,20,28H,3,6-7,12-15H2,1H3,(H,29,33)

InChIKey

OCLIPISMQXFBES-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(2-phenylethyl)-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]+	456.239396	212.4
[M+Na]+	478.221338	218.5
[M-H]-	454.224844	219.0
[M+NH4]+	473.265943	217.4
[M+K]+	494.195278	209.9
[M+H-H2O]+	438.229380	198.5
[M+HCOO]-	500.230321	227.1
[M+CH3COO]-	514.245971	218.6
[M+Na-2H]-	476.206786	216.0
[M]+	455.23157142	209.9
[M]-	455.23266858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.239396

212.4

[M+Na]+

478.221338

218.5

[M-H]-

454.224844

219.0

[M+NH4]+

473.265943

217.4

[M+K]+

494.195278

209.9

[M+H-H2O]+

438.229380

198.5

[M+HCOO]-

500.230321

227.1

[M+CH3COO]-

514.245971

218.6

[M+Na-2H]-

476.206786

216.0

[M]+

455.23157142

209.9

[M]-

455.23266858

209.9

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

617694-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe