PubChemLite - Chembl213467 (C22H19FN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(N(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)SCCC(=O)O

InChI

InChI=1S/C22H19FN2O5S/c1-30-20-14-3-2-9-24-18(14)19(28)16-17(20)22(31-10-8-15(26)27)25(21(16)29)11-12-4-6-13(23)7-5-12/h2-7,9,22,28H,8,10-11H2,1H3,(H,26,27)

InChIKey

VUSBYVLPNZQPMU-UHFFFAOYSA-N

Compound name

3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic 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]+	443.10716	201.9
[M+Na]+	465.08910	211.0
[M-H]-	441.09260	204.5
[M+NH4]+	460.13370	211.8
[M+K]+	481.06304	204.6
[M+H-H2O]+	425.09714	193.4
[M+HCOO]-	487.09808	210.9
[M+CH3COO]-	501.11373	226.8
[M+Na-2H]-	463.07455	199.6
[M]+	442.09933	207.6
[M]-	442.10043	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10716

201.9

[M+Na]+

465.08910

211.0

[M-H]-

441.09260

204.5

[M+NH4]+

460.13370

211.8

[M+K]+

481.06304

204.6

[M+H-H2O]+

425.09714

193.4

[M+HCOO]-

487.09808

210.9

[M+CH3COO]-

501.11373

226.8

[M+Na-2H]-

463.07455

199.6

[M]+

442.09933

207.6

[M]-

442.10043

207.6

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

Chembl213467

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe