PubChemLite - 186802-35-7 (C17H18FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[C@@H](C4)N)F)C(=O)O

InChI

InChI=1S/C17H18FN3O4/c1-8-7-25-16-13-10(15(22)11(17(23)24)6-21(8)13)4-12(18)14(16)20-3-2-9(19)5-20/h4,6,8-9H,2-3,5,7,19H2,1H3,(H,23,24)/t8-,9-/m0/s1

InChIKey

GOQMLVCAKGZQKN-IUCAKERBSA-N

Compound name

(2S)-6-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-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]+	348.13542	180.7
[M+Na]+	370.11736	189.3
[M-H]-	346.12086	184.0
[M+NH4]+	365.16196	193.0
[M+K]+	386.09130	185.3
[M+H-H2O]+	330.12540	171.8
[M+HCOO]-	392.12634	192.6
[M+CH3COO]-	406.14199	190.0
[M+Na-2H]-	368.10281	179.9
[M]+	347.12759	179.1
[M]-	347.12869	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.13542

180.7

[M+Na]+

370.11736

189.3

[M-H]-

346.12086

184.0

[M+NH4]+

365.16196

193.0

[M+K]+

386.09130

185.3

[M+H-H2O]+

330.12540

171.8

[M+HCOO]-

392.12634

192.6

[M+CH3COO]-

406.14199

190.0

[M+Na-2H]-

368.10281

179.9

[M]+

347.12759

179.1

[M]-

347.12869

179.1

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

186802-35-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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