PubChemLite - Bdbm2036 (C22H19ClN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC(=C4)C(=O)O)C

InChI

InChI=1S/C22H19ClN4O4/c1-3-27-19-16(21(28)26(2)17-7-8-18(23)25-20(17)27)9-13(11-24-19)12-31-15-6-4-5-14(10-15)22(29)30/h4-11H,3,12H2,1-2H3,(H,29,30)

InChIKey

LWTPUALMLDLRFE-UHFFFAOYSA-N

Compound name

3-[(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)methoxy]benzoic acid

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]+	439.11678	203.4
[M+Na]+	461.09872	214.3
[M-H]-	437.10222	207.2
[M+NH4]+	456.14332	209.8
[M+K]+	477.07266	212.4
[M+H-H2O]+	421.10676	191.7
[M+HCOO]-	483.10770	211.7
[M+CH3COO]-	497.12335	211.3
[M+Na-2H]-	459.08417	205.4
[M]+	438.10895	206.6
[M]-	438.11005	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11678

203.4

[M+Na]+

461.09872

214.3

[M-H]-

437.10222

207.2

[M+NH4]+

456.14332

209.8

[M+K]+

477.07266

212.4

[M+H-H2O]+

421.10676

191.7

[M+HCOO]-

483.10770

211.7

[M+CH3COO]-

497.12335

211.3

[M+Na-2H]-

459.08417

205.4

[M]+

438.10895

206.6

[M]-

438.11005

206.6

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

Bdbm2036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe