PubChemLite - Chembl337621 (C20H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5CNC[C@H]5C4

InChI

InChI=1S/C20H22FN3O3/c1-10-17-14(11-2-3-11)4-15(20(26)27)19(25)24(17)9-16(21)18(10)23-7-12-5-22-6-13(12)8-23/h4,9,11-13,22H,2-3,5-8H2,1H3,(H,26,27)/t12-,13+

InChIKey

RQVLKDUCOKYMBH-BETUJISGSA-N

Compound name

8-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic 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]+	372.17180	189.7
[M+Na]+	394.15374	199.9
[M-H]-	370.15724	194.4
[M+NH4]+	389.19834	197.7
[M+K]+	410.12768	190.8
[M+H-H2O]+	354.16178	181.9
[M+HCOO]-	416.16272	200.6
[M+CH3COO]-	430.17837	197.8
[M+Na-2H]-	392.13919	184.3
[M]+	371.16397	188.9
[M]-	371.16507	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.17180

189.7

[M+Na]+

394.15374

199.9

[M-H]-

370.15724

194.4

[M+NH4]+

389.19834

197.7

[M+K]+

410.12768

190.8

[M+H-H2O]+

354.16178

181.9

[M+HCOO]-

416.16272

200.6

[M+CH3COO]-

430.17837

197.8

[M+Na-2H]-

392.13919

184.3

[M]+

371.16397

188.9

[M]-

371.16507

188.9

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

Chembl337621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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