PubChemLite - (7s)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-ethyl-10-hydroxy-7-methyl-3,4,6,7-tetrahydropyrido[[?]:[?]]pyrrolo[[?]]pyrazine-1,9-dione (C20H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CCN1[C@H](CN2C3=C(C(=C2C1=O)O)C(=O)N(CC3)CC4=CC(=C(C=C4)F)Cl)C

InChI

InChI=1S/C20H21ClFN3O3/c1-3-24-11(2)9-25-15-6-7-23(10-12-4-5-14(22)13(21)8-12)19(27)16(15)18(26)17(25)20(24)28/h4-5,8,11,26H,3,6-7,9-10H2,1-2H3/t11-/m0/s1

InChIKey

IQHPGRAWKWEYMT-NSHDSACASA-N

Compound name

(12S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	406.13283	198.8
[M+Na]+	428.11477	209.6
[M-H]-	404.11827	200.9
[M+NH4]+	423.15937	210.3
[M+K]+	444.08871	201.6
[M+H-H2O]+	388.12281	189.2
[M+HCOO]-	450.12375	204.8
[M+CH3COO]-	464.13940	207.0
[M+Na-2H]-	426.10022	194.5
[M]+	405.12500	199.6
[M]-	405.12610	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.13283

198.8

[M+Na]+

428.11477

209.6

[M-H]-

404.11827

200.9

[M+NH4]+

423.15937

210.3

[M+K]+

444.08871

201.6

[M+H-H2O]+

388.12281

189.2

[M+HCOO]-

450.12375

204.8

[M+CH3COO]-

464.13940

207.0

[M+Na-2H]-

426.10022

194.5

[M]+

405.12500

199.6

[M]-

405.12610

199.6

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

(7s)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-ethyl-10-hydroxy-7-methyl-3,4,6,7-tetrahydropyrido[[?]:[?]]pyrrolo[[?]]pyrazine-1,9-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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