PubChemLite - 618078-21-0 (C25H25N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C2=N)C(=O)NCC4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C25H25N5O2/c26-22-19(24(31)27-16-17-9-3-1-4-10-17)15-20-23(30(22)18-11-5-2-6-12-18)28-21-13-7-8-14-29(21)25(20)32/h1,3-4,7-10,13-15,18,26H,2,5-6,11-12,16H2,(H,27,31)

InChIKey

GRJINBIRGHNVOF-UHFFFAOYSA-N

Compound name

N-benzyl-7-cyclohexyl-6-imino-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]+	428.20812	202.2
[M+Na]+	450.19006	208.4
[M-H]-	426.19356	208.8
[M+NH4]+	445.23466	208.1
[M+K]+	466.16400	200.0
[M+H-H2O]+	410.19810	188.6
[M+HCOO]-	472.19904	217.7
[M+CH3COO]-	486.21469	209.0
[M+Na-2H]-	448.17551	207.7
[M]+	427.20029	198.7
[M]-	427.20139	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.20812

202.2

[M+Na]+

450.19006

208.4

[M-H]-

426.19356

208.8

[M+NH4]+

445.23466

208.1

[M+K]+

466.16400

200.0

[M+H-H2O]+

410.19810

188.6

[M+HCOO]-

472.19904

217.7

[M+CH3COO]-

486.21469

209.0

[M+Na-2H]-

448.17551

207.7

[M]+

427.20029

198.7

[M]-

427.20139

198.7

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

618078-21-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe