PubChemLite - 6h-pyrano[2,3,4-ij]quinolizine-5-carboxylic acid, 9-fluoro-2,3-dihydro-10-(3-hydroxy-1-pyrrolidinyl)-3-methyl-6-oxo-, (3r)- (C17H17FN2O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C(C(=CN3C2=C1C=C(C3=O)C(=O)O)F)N4CCC(C4)O

InChI

InChI=1S/C17H17FN2O5/c1-8-7-25-15-13-10(8)4-11(17(23)24)16(22)20(13)6-12(18)14(15)19-3-2-9(21)5-19/h4,6,8-9,21H,2-3,5,7H2,1H3,(H,23,24)/t8-,9?/m0/s1

InChIKey

JZELIAWYGKBSMV-IENPIDJESA-N

Compound name

(8R)-3-fluoro-4-(3-hydroxypyrrolidin-1-yl)-8-methyl-12-oxo-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraene-11-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]+	349.11943	178.8
[M+Na]+	371.10137	187.7
[M-H]-	347.10487	181.3
[M+NH4]+	366.14597	190.9
[M+K]+	387.07531	183.9
[M+H-H2O]+	331.10941	170.4
[M+HCOO]-	393.11035	189.0
[M+CH3COO]-	407.12600	188.2
[M+Na-2H]-	369.08682	178.2
[M]+	348.11160	178.5
[M]-	348.11270	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.11943

178.8

[M+Na]+

371.10137

187.7

[M-H]-

347.10487

181.3

[M+NH4]+

366.14597

190.9

[M+K]+

387.07531

183.9

[M+H-H2O]+

331.10941

170.4

[M+HCOO]-

393.11035

189.0

[M+CH3COO]-

407.12600

188.2

[M+Na-2H]-

369.08682

178.2

[M]+

348.11160

178.5

[M]-

348.11270

178.5

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

6h-pyrano[2,3,4-ij]quinolizine-5-carboxylic acid, 9-fluoro-2,3-dihydro-10-(3-hydroxy-1-pyrrolidinyl)-3-methyl-6-oxo-, (3r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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