PubChemLite - 617694-54-9 (C25H31N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCCC5

InChI

InChI=1S/C25H31N5O2/c1-16-9-8-14-29-22(16)28-23-20(25(29)32)15-19(24(31)27-17-10-4-2-5-11-17)21(26)30(23)18-12-6-3-7-13-18/h8-9,14-15,17-18,26H,2-7,10-13H2,1H3,(H,27,31)

InChIKey

PVURKSMDDDKGQP-UHFFFAOYSA-N

Compound name

N,7-dicyclohexyl-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]+	434.25505	205.4
[M+Na]+	456.23699	209.6
[M-H]-	432.24049	211.2
[M+NH4]+	451.28159	211.2
[M+K]+	472.21093	201.9
[M+H-H2O]+	416.24503	192.0
[M+HCOO]-	478.24597	216.8
[M+CH3COO]-	492.26162	211.1
[M+Na-2H]-	454.22244	207.1
[M]+	433.24722	198.2
[M]-	433.24832	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.25505

205.4

[M+Na]+

456.23699

209.6

[M-H]-

432.24049

211.2

[M+NH4]+

451.28159

211.2

[M+K]+

472.21093

201.9

[M+H-H2O]+

416.24503

192.0

[M+HCOO]-

478.24597

216.8

[M+CH3COO]-

492.26162

211.1

[M+Na-2H]-

454.22244

207.1

[M]+

433.24722

198.2

[M]-

433.24832

198.2

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

617694-54-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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