PubChemLite - Schembl7930212 (C21H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5C(=CCCN5)C4

InChI

InChI=1S/C21H22FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h3,7,9,12,17,23H,2,4-6,8,10H2,1H3,(H,27,28)/t17-/m0/s1

InChIKey

ATTWAJLIMNVEMY-KRWDZBQOSA-N

Compound name

8-[(7aR)-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-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]+	384.17180	195.3
[M+Na]+	406.15374	205.2
[M-H]-	382.15724	199.3
[M+NH4]+	401.19834	200.8
[M+K]+	422.12768	195.8
[M+H-H2O]+	366.16178	185.8
[M+HCOO]-	428.16272	205.1
[M+CH3COO]-	442.17837	202.5
[M+Na-2H]-	404.13919	191.9
[M]+	383.16397	193.8
[M]-	383.16507	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17180

195.3

[M+Na]+

406.15374

205.2

[M-H]-

382.15724

199.3

[M+NH4]+

401.19834

200.8

[M+K]+

422.12768

195.8

[M+H-H2O]+

366.16178

185.8

[M+HCOO]-

428.16272

205.1

[M+CH3COO]-

442.17837

202.5

[M+Na-2H]-

404.13919

191.9

[M]+

383.16397

193.8

[M]-

383.16507

193.8

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

Schembl7930212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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