PubChemLite - 8-[(3s)-3-[[(2s)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid (C21H25FN4O4)

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@H](C)N

InChI

InChI=1S/C21H25FN4O4/c1-10-17-14(12-3-4-12)7-15(21(29)30)20(28)26(17)9-16(22)18(10)25-6-5-13(8-25)24-19(27)11(2)23/h7,9,11-13H,3-6,8,23H2,1-2H3,(H,24,27)(H,29,30)/t11-,13-/m0/s1

InChIKey

MCCAEGQKBUMOTP-AAEUAGOBSA-N

Compound name

8-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]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]+	417.19325	194.3
[M+Na]+	439.17519	202.2
[M-H]-	415.17869	200.2
[M+NH4]+	434.21979	199.0
[M+K]+	455.14913	195.1
[M+H-H2O]+	399.18323	186.2
[M+HCOO]-	461.18417	208.7
[M+CH3COO]-	475.19982	233.5
[M+Na-2H]-	437.16064	189.4
[M]+	416.18542	194.5
[M]-	416.18652	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19325

194.3

[M+Na]+

439.17519

202.2

[M-H]-

415.17869

200.2

[M+NH4]+

434.21979

199.0

[M+K]+

455.14913

195.1

[M+H-H2O]+

399.18323

186.2

[M+HCOO]-

461.18417

208.7

[M+CH3COO]-

475.19982

233.5

[M+Na-2H]-

437.16064

189.4

[M]+

416.18542

194.5

[M]-

416.18652

194.5

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

8-[(3s)-3-[[(2s)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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