510761-42-9 (C21H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NC4CCCC4

InChI

InChI=1S/C21H23N5O2/c1-3-10-25-17(22)15(20(27)23-14-8-4-5-9-14)12-16-19(25)24-18-13(2)7-6-11-26(18)21(16)28/h3,6-7,11-12,14,22H,1,4-5,8-10H2,2H3,(H,23,27)

InChIKey

QSPXCGPXELDRBK-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-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]+	378.192456	191.1
[M+Na]+	400.174398	200.3
[M-H]-	376.177904	196.4
[M+NH4]+	395.219003	202.4
[M+K]+	416.148338	192.6
[M+H-H2O]+	360.182440	180.8
[M+HCOO]-	422.183381	209.7
[M+CH3COO]-	436.199031	200.4
[M+Na-2H]-	398.159846	193.4
[M]+	377.18463142	191.3
[M]-	377.18572858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.192456

191.1

[M+Na]+

400.174398

200.3

[M-H]-

376.177904

196.4

[M+NH4]+

395.219003

202.4

[M+K]+

416.148338

192.6

[M+H-H2O]+

360.182440

180.8

[M+HCOO]-

422.183381

209.7

[M+CH3COO]-

436.199031

200.4

[M+Na-2H]-

398.159846

193.4

[M]+

377.18463142

191.3

[M]-

377.18572858

191.3

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

510761-42-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe