PubChemLite - Chembl209641 (C23H21FN2O5S)

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)OC

InChI

InChI=1S/C23H21FN2O5S/c1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13/h3-8,10,23,28H,9,11-12H2,1-2H3

InChIKey

GRGNESBXDOBYAE-UHFFFAOYSA-N

Compound name

methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate

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]+	457.12278	207.1
[M+Na]+	479.10472	216.2
[M-H]-	455.10822	210.9
[M+NH4]+	474.14932	217.1
[M+K]+	495.07866	210.4
[M+H-H2O]+	439.11276	198.0
[M+HCOO]-	501.11370	217.2
[M+CH3COO]-	515.12935	231.1
[M+Na-2H]-	477.09017	204.5
[M]+	456.11495	214.6
[M]-	456.11605	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12278

207.1

[M+Na]+

479.10472

216.2

[M-H]-

455.10822

210.9

[M+NH4]+

474.14932

217.1

[M+K]+

495.07866

210.4

[M+H-H2O]+

439.11276

198.0

[M+HCOO]-

501.11370

217.2

[M+CH3COO]-

515.12935

231.1

[M+Na-2H]-

477.09017

204.5

[M]+

456.11495

214.6

[M]-

456.11605

214.6

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

Chembl209641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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