PubChemLite - Schembl4749751 (C22H20ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N4CCC4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C22H20ClFN4O4/c1-25-7-8-28-17-13(20(30)26-5-2-6-26)11-27(10-12-3-4-15(24)14(23)9-12)21(31)16(17)19(29)18(28)22(25)32/h3-4,9,11,29H,2,5-8,10H2,1H3

InChIKey

BOIQPQCJZSCNDT-UHFFFAOYSA-N

Compound name

3-(azetidine-1-carbonyl)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

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]+	459.12300	206.0
[M+Na]+	481.10494	216.2
[M-H]-	457.10844	210.1
[M+NH4]+	476.14954	207.3
[M+K]+	497.07888	211.6
[M+H-H2O]+	441.11298	189.7
[M+HCOO]-	503.11392	211.9
[M+CH3COO]-	517.12957	213.2
[M+Na-2H]-	479.09039	202.0
[M]+	458.11517	217.6
[M]-	458.11627	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.12300

206.0

[M+Na]+

481.10494

216.2

[M-H]-

457.10844

210.1

[M+NH4]+

476.14954

207.3

[M+K]+

497.07888

211.6

[M+H-H2O]+

441.11298

189.7

[M+HCOO]-

503.11392

211.9

[M+CH3COO]-

517.12957

213.2

[M+Na-2H]-

479.09039

202.0

[M]+

458.11517

217.6

[M]-

458.11627

217.6

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

Schembl4749751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe