PubChemLite - Schembl4748777 (C22H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C

InChI

InChI=1S/C22H22ClFN4O4/c1-4-26-8-11(2)28-17-13(20(30)25-3)10-27(9-12-5-6-15(24)14(23)7-12)21(31)16(17)19(29)18(28)22(26)32/h5-7,10-11,29H,4,8-9H2,1-3H3,(H,25,30)/t11-/m0/s1

InChIKey

DATORYFMMOIMJD-NSHDSACASA-N

Compound name

(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

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]+	461.13863	210.2
[M+Na]+	483.12057	222.6
[M-H]-	459.12407	213.9
[M+NH4]+	478.16517	219.5
[M+K]+	499.09451	214.8
[M+H-H2O]+	443.12861	200.6
[M+HCOO]-	505.12955	220.2
[M+CH3COO]-	519.14520	237.8
[M+Na-2H]-	481.10602	207.2
[M]+	460.13080	216.0
[M]-	460.13190	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.13863

210.2

[M+Na]+

483.12057

222.6

[M-H]-

459.12407

213.9

[M+NH4]+

478.16517

219.5

[M+K]+

499.09451

214.8

[M+H-H2O]+

443.12861

200.6

[M+HCOO]-

505.12955

220.2

[M+CH3COO]-

519.14520

237.8

[M+Na-2H]-

481.10602

207.2

[M]+

460.13080

216.0

[M]-

460.13190

216.0

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

Schembl4748777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe