PubChemLite - Bdbm2098 (C26H23ClN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC5=CC=CC=C5C=C4)C

InChI

InChI=1S/C26H23ClN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3

InChIKey

FEYLGORDRQXSPO-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(2-naphthalen-2-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	443.16332	213.2
[M+Na]+	465.14526	225.0
[M-H]-	441.14876	218.1
[M+NH4]+	460.18986	221.1
[M+K]+	481.11920	219.2
[M+H-H2O]+	425.15330	200.1
[M+HCOO]-	487.15424	221.3
[M+CH3COO]-	501.16989	220.6
[M+Na-2H]-	463.13071	216.3
[M]+	442.15549	215.0
[M]-	442.15659	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.16332

213.2

[M+Na]+

465.14526

225.0

[M-H]-

441.14876

218.1

[M+NH4]+

460.18986

221.1

[M+K]+

481.11920

219.2

[M+H-H2O]+

425.15330

200.1

[M+HCOO]-

487.15424

221.3

[M+CH3COO]-

501.16989

220.6

[M+Na-2H]-

463.13071

216.3

[M]+

442.15549

215.0

[M]-

442.15659

215.0

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

Bdbm2098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe