959347-97-8 (C21H25N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)N4C[C@@H]5CCCN[C@@H]5C4

InChI

InChI=1S/C21H25N3O4/c1-28-20-17(23-9-12-3-2-8-22-16(12)11-23)7-6-14-18(20)24(13-4-5-13)10-15(19(14)25)21(26)27/h6-7,10,12-13,16,22H,2-5,8-9,11H2,1H3,(H,26,27)/t12-,16+/m0/s1

InChIKey

BHEIRUWTKHGJOV-BLLLJJGKSA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-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]+	384.191776	196.6
[M+Na]+	406.173718	204.5
[M-H]-	382.177224	201.2
[M+NH4]+	401.218323	201.8
[M+K]+	422.147658	196.6
[M+H-H2O]+	366.181760	187.8
[M+HCOO]-	428.182701	206.2
[M+CH3COO]-	442.198351	203.4
[M+Na-2H]-	404.159166	193.7
[M]+	383.18395142	195.7
[M]-	383.18504858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.191776

196.6

[M+Na]+

406.173718

204.5

[M-H]-

382.177224

201.2

[M+NH4]+

401.218323

201.8

[M+K]+

422.147658

196.6

[M+H-H2O]+

366.181760

187.8

[M+HCOO]-

428.182701

206.2

[M+CH3COO]-

442.198351

203.4

[M+Na-2H]-

404.159166

193.7

[M]+

383.18395142

195.7

[M]-

383.18504858

195.7

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

959347-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe