PubChemLite - [(4s)-4-amino-3,3-dimethyl-pyrrolidin-1-yl]-fluoro-methyl-oxo-[?]carboxylic acid (C19H22FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C[C@H](C(C4)(C)C)N)F)C(=O)O

InChI

InChI=1S/C19H22FN3O4/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(2,3)8-22/h4-5,9,13H,6-8,21H2,1-3H3,(H,25,26)/t9-,13+/m0/s1

InChIKey

XZKJYTKRRKAXJM-TVQRCGJNSA-N

Compound name

(2S)-6-[(4S)-4-amino-3,3-dimethylpyrrolidin-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]+	376.16670	189.2
[M+Na]+	398.14864	199.0
[M-H]-	374.15214	192.8
[M+NH4]+	393.19324	202.8
[M+K]+	414.12258	194.9
[M+H-H2O]+	358.15668	180.8
[M+HCOO]-	420.15762	200.4
[M+CH3COO]-	434.17327	223.0
[M+Na-2H]-	396.13409	188.1
[M]+	375.15887	189.1
[M]-	375.15997	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16670

189.2

[M+Na]+

398.14864

199.0

[M-H]-

374.15214

192.8

[M+NH4]+

393.19324

202.8

[M+K]+

414.12258

194.9

[M+H-H2O]+

358.15668

180.8

[M+HCOO]-

420.15762

200.4

[M+CH3COO]-

434.17327

223.0

[M+Na-2H]-

396.13409

188.1

[M]+

375.15887

189.1

[M]-

375.15997

189.1

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

[(4s)-4-amino-3,3-dimethyl-pyrrolidin-1-yl]-fluoro-methyl-oxo-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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