PubChemLite - Bdbm2105 (C23H23ClN6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)NC(=O)N)C

InChI

InChI=1S/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)

InChIKey

RMKJJNGAUVCDBG-UHFFFAOYSA-N

Compound name

[3-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]phenyl]urea

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]+	451.16438	212.9
[M+Na]+	473.14632	222.9
[M-H]-	449.14982	217.4
[M+NH4]+	468.19092	219.1
[M+K]+	489.12026	220.3
[M+H-H2O]+	433.15436	200.4
[M+HCOO]-	495.15530	223.5
[M+CH3COO]-	509.17095	220.0
[M+Na-2H]-	471.13177	215.0
[M]+	450.15655	213.7
[M]-	450.15765	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16438

212.9

[M+Na]+

473.14632

222.9

[M-H]-

449.14982

217.4

[M+NH4]+

468.19092

219.1

[M+K]+

489.12026

220.3

[M+H-H2O]+

433.15436

200.4

[M+HCOO]-

495.15530

223.5

[M+CH3COO]-

509.17095

220.0

[M+Na-2H]-

471.13177

215.0

[M]+

450.15655

213.7

[M]-

450.15765

213.7

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

Bdbm2105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe