PubChemLite - Mls000527694 (C22H27N5O3)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H27N5O3/c1-30-13-7-12-27-19(23)16(21(28)24-15-8-3-2-4-9-15)14-17-20(27)25-18-10-5-6-11-26(18)22(17)29/h5-6,10-11,14-15,23H,2-4,7-9,12-13H2,1H3,(H,24,28)

InChIKey

VEQNNVQWCPXZSE-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-7-(3-methoxypropyl)-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]+	410.21868	197.6
[M+Na]+	432.20062	203.9
[M-H]-	408.20412	201.3
[M+NH4]+	427.24522	205.1
[M+K]+	448.17456	197.4
[M+H-H2O]+	392.20866	185.5
[M+HCOO]-	454.20960	213.4
[M+CH3COO]-	468.22525	204.9
[M+Na-2H]-	430.18607	202.4
[M]+	409.21085	197.3
[M]-	409.21195	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.21868

197.6

[M+Na]+

432.20062

203.9

[M-H]-

408.20412

201.3

[M+NH4]+

427.24522

205.1

[M+K]+

448.17456

197.4

[M+H-H2O]+

392.20866

185.5

[M+HCOO]-

454.20960

213.4

[M+CH3COO]-

468.22525

204.9

[M+Na-2H]-

430.18607

202.4

[M]+

409.21085

197.3

[M]-

409.21195

197.3

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

Mls000527694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe