510762-31-9 (C24H29N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NCC5CCCO5

InChI

InChI=1S/C24H29N5O3/c1-15-7-5-11-28-21(15)27-22-19(24(28)31)13-18(23(30)26-14-17-10-6-12-32-17)20(25)29(22)16-8-3-2-4-9-16/h5,7,11,13,16-17,25H,2-4,6,8-10,12,14H2,1H3,(H,26,30)

InChIKey

XGSNINCZEUADQH-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-imino-11-methyl-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]+	436.234326	204.8
[M+Na]+	458.216268	210.4
[M-H]-	434.219774	212.4
[M+NH4]+	453.260873	211.4
[M+K]+	474.190208	204.5
[M+H-H2O]+	418.224310	192.8
[M+HCOO]-	480.225251	218.2
[M+CH3COO]-	494.240901	211.8
[M+Na-2H]-	456.201716	205.2
[M]+	435.22650142	201.8
[M]-	435.22759858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.234326

204.8

[M+Na]+

458.216268

210.4

[M-H]-

434.219774

212.4

[M+NH4]+

453.260873

211.4

[M+K]+

474.190208

204.5

[M+H-H2O]+

418.224310

192.8

[M+HCOO]-

480.225251

218.2

[M+CH3COO]-

494.240901

211.8

[M+Na-2H]-

456.201716

205.2

[M]+

435.22650142

201.8

[M]-

435.22759858

201.8

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

510762-31-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe