607386-03-8 (C21H25N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C(C)C)C(=O)NC4CCCC4

InChI

InChI=1S/C21H25N5O2/c1-12(2)26-17(22)15(20(27)23-14-8-4-5-9-14)11-16-19(26)24-18-13(3)7-6-10-25(18)21(16)28/h6-7,10-12,14,22H,4-5,8-9H2,1-3H3,(H,23,27)

InChIKey

MRBUDMXQEHXWPF-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-11-methyl-2-oxo-7-propan-2-yl-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]+	380.208116	191.9
[M+Na]+	402.190058	200.4
[M-H]-	378.193564	197.3
[M+NH4]+	397.234663	203.2
[M+K]+	418.163998	194.0
[M+H-H2O]+	362.198100	181.9
[M+HCOO]-	424.199041	209.4
[M+CH3COO]-	438.214691	201.0
[M+Na-2H]-	400.175506	193.2
[M]+	379.20029142	192.3
[M]-	379.20138858	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.208116

191.9

[M+Na]+

402.190058

200.4

[M-H]-

378.193564

197.3

[M+NH4]+

397.234663

203.2

[M+K]+

418.163998

194.0

[M+H-H2O]+

362.198100

181.9

[M+HCOO]-

424.199041

209.4

[M+CH3COO]-

438.214691

201.0

[M+Na-2H]-

400.175506

193.2

[M]+

379.20029142

192.3

[M]-

379.20138858

192.3

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

607386-03-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe