PubChemLite - 292865-93-1 (C19H22FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22FN3O4/c1-10-9-27-18-15-12(17(24)13(19(25)26)8-23(10)15)6-14(20)16(18)22-5-4-11(7-22)21(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,25,26)/t10-,11-/m0/s1

InChIKey

SEUHURFMDDZDNL-QWRGUYRKSA-N

Compound name

(2S)-6-[(3S)-3-(dimethylamino)pyrrolidin-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	188.6
[M+Na]+	398.14864	196.3
[M-H]-	374.15214	193.3
[M+NH4]+	393.19324	200.5
[M+K]+	414.12258	193.5
[M+H-H2O]+	358.15668	179.2
[M+HCOO]-	420.15762	200.9
[M+CH3COO]-	434.17327	225.6
[M+Na-2H]-	396.13409	187.0
[M]+	375.15887	189.6
[M]-	375.15997	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16670

188.6

[M+Na]+

398.14864

196.3

[M-H]-

374.15214

193.3

[M+NH4]+

393.19324

200.5

[M+K]+

414.12258

193.5

[M+H-H2O]+

358.15668

179.2

[M+HCOO]-

420.15762

200.9

[M+CH3COO]-

434.17327

225.6

[M+Na-2H]-

396.13409

187.0

[M]+

375.15887

189.6

[M]-

375.15997

189.6

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

292865-93-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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