PubChemLite - Schembl8561869 (C20H22FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)NC(=O)C

InChI

InChI=1S/C20H22FN3O4/c1-10-17-14(12-3-4-12)7-15(20(27)28)19(26)24(17)9-16(21)18(10)23-6-5-13(8-23)22-11(2)25/h7,9,12-13H,3-6,8H2,1-2H3,(H,22,25)(H,27,28)/t13-/m0/s1

InChIKey

BUJAEEHJAZZZMR-ZDUSSCGKSA-N

Compound name

8-[(3S)-3-acetamidopyrrolidin-1-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]+	388.16670	189.5
[M+Na]+	410.14864	199.1
[M-H]-	386.15214	196.0
[M+NH4]+	405.19324	196.0
[M+K]+	426.12258	191.8
[M+H-H2O]+	370.15668	181.2
[M+HCOO]-	432.15762	204.7
[M+CH3COO]-	446.17327	225.0
[M+Na-2H]-	408.13409	185.9
[M]+	387.15887	191.3
[M]-	387.15997	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16670

189.5

[M+Na]+

410.14864

199.1

[M-H]-

386.15214

196.0

[M+NH4]+

405.19324

196.0

[M+K]+

426.12258

191.8

[M+H-H2O]+

370.15668

181.2

[M+HCOO]-

432.15762

204.7

[M+CH3COO]-

446.17327

225.0

[M+Na-2H]-

408.13409

185.9

[M]+

387.15887

191.3

[M]-

387.15997

191.3

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

Schembl8561869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe