PubChemLite - 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]+	380.20812	191.9
[M+Na]+	402.19006	200.4
[M-H]-	378.19356	197.3
[M+NH4]+	397.23466	203.2
[M+K]+	418.16400	194.0
[M+H-H2O]+	362.19810	181.9
[M+HCOO]-	424.19904	209.4
[M+CH3COO]-	438.21469	201.0
[M+Na-2H]-	400.17551	193.2
[M]+	379.20029	192.3
[M]-	379.20139	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.20812

191.9

[M+Na]+

402.19006

200.4

[M-H]-

378.19356

197.3

[M+NH4]+

397.23466

203.2

[M+K]+

418.16400

194.0

[M+H-H2O]+

362.19810

181.9

[M+HCOO]-

424.19904

209.4

[M+CH3COO]-

438.21469

201.0

[M+Na-2H]-

400.17551

193.2

[M]+

379.20029

192.3

[M]-

379.20139

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

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