PubChemLite - 510762-06-8 (C21H25N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H25N5O2/c1-3-25-17(22)15(20(27)23-14-9-5-4-6-10-14)12-16-19(25)24-18-13(2)8-7-11-26(18)21(16)28/h7-8,11-12,14,22H,3-6,9-10H2,1-2H3,(H,23,27)

InChIKey

SQHWNJZMMIIRJO-UHFFFAOYSA-N

Compound name

N-cyclohexyl-7-ethyl-6-imino-11-methyl-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]+	380.20812	192.5
[M+Na]+	402.19006	200.6
[M-H]-	378.19356	196.9
[M+NH4]+	397.23466	201.7
[M+K]+	418.16400	193.5
[M+H-H2O]+	362.19810	181.1
[M+HCOO]-	424.19904	208.5
[M+CH3COO]-	438.21469	200.8
[M+Na-2H]-	400.17551	196.8
[M]+	379.20029	191.0
[M]-	379.20139	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.20812

192.5

[M+Na]+

402.19006

200.6

[M-H]-

378.19356

196.9

[M+NH4]+

397.23466

201.7

[M+K]+

418.16400

193.5

[M+H-H2O]+

362.19810

181.1

[M+HCOO]-

424.19904

208.5

[M+CH3COO]-

438.21469

200.8

[M+Na-2H]-

400.17551

196.8

[M]+

379.20029

191.0

[M]-

379.20139

191.0

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

510762-06-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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