PubChemLite - Bdbm2111 (C23H22ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22ClN5O3/c1-4-29-20-16(22(30)28(2)18-7-8-19(24)27-21(18)29)11-15(13-26-20)6-5-14-9-10-25-17(12-14)23(31)32-3/h7-13H,4-6H2,1-3H3

InChIKey

VECCARSSBYBIFI-UHFFFAOYSA-N

Compound name

methyl 4-[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]pyridine-2-carboxylate

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]+	452.14838	209.7
[M+Na]+	474.13032	221.0
[M-H]-	450.13382	213.1
[M+NH4]+	469.17492	215.1
[M+K]+	490.10426	218.1
[M+H-H2O]+	434.13836	196.2
[M+HCOO]-	496.13930	217.5
[M+CH3COO]-	510.15495	217.1
[M+Na-2H]-	472.11577	211.3
[M]+	451.14055	213.7
[M]-	451.14165	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14838

209.7

[M+Na]+

474.13032

221.0

[M-H]-

450.13382

213.1

[M+NH4]+

469.17492

215.1

[M+K]+

490.10426

218.1

[M+H-H2O]+

434.13836

196.2

[M+HCOO]-

496.13930

217.5

[M+CH3COO]-

510.15495

217.1

[M+Na-2H]-

472.11577

211.3

[M]+

451.14055

213.7

[M]-

451.14165

213.7

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

Bdbm2111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe