PubChemLite - 1-cyclopropyl-8-((3r,4s)-3,4'-diamino-4-cyclopropyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C25H32FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C(C4)N5C[C@@H]([C@H](C5)N)C6CC6)N

InChI

InChI=1S/C25H32FN5O3/c1-12-22-15(13-2-3-13)6-16(25(33)34)24(32)31(22)8-18(26)23(12)30-10-20(28)21(11-30)29-7-17(14-4-5-14)19(27)9-29/h6,8,13-14,17,19-21H,2-5,7,9-11,27-28H2,1H3,(H,33,34)/t17-,19+,20?,21?/m1/s1

InChIKey

YUPXHEHDBJVSSN-GJHJYOIJSA-N

Compound name

8-[3-amino-4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrrolidin-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]+	470.25621	206.3
[M+Na]+	492.23815	213.1
[M-H]-	468.24165	214.8
[M+NH4]+	487.28275	204.4
[M+K]+	508.21209	203.8
[M+H-H2O]+	452.24619	200.9
[M+HCOO]-	514.24713	216.5
[M+CH3COO]-	528.26278	210.9
[M+Na-2H]-	490.22360	196.4
[M]+	469.24838	205.8
[M]-	469.24948	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25621

206.3

[M+Na]+

492.23815

213.1

[M-H]-

468.24165

214.8

[M+NH4]+

487.28275

204.4

[M+K]+

508.21209

203.8

[M+H-H2O]+

452.24619

200.9

[M+HCOO]-

514.24713

216.5

[M+CH3COO]-

528.26278

210.9

[M+Na-2H]-

490.22360

196.4

[M]+

469.24838

205.8

[M]-

469.24948

205.8

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

1-cyclopropyl-8-((3r,4s)-3,4'-diamino-4-cyclopropyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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