PubChemLite - Schembl23537240 (C23H21F5N4O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2CCN)F)F)C(=O)NC4=CC(=C(C=C4)F)C(F)F

InChI

InChI=1S/C23H21F5N4O3/c1-31(23(34)30-11-2-3-15(24)14(6-11)21(27)28)18-9-35-10-19-20(18)12-7-16(25)17(26)8-13(12)22(33)32(19)5-4-29/h2-3,6-8,18,21H,4-5,9-10,29H2,1H3,(H,30,34)/t18-/m1/s1

InChIKey

OPLSPORMUKRDIF-GOSISDBHSA-N

Compound name

1-[(1S)-5-(2-aminoethyl)-8,9-difluoro-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea

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]+	497.16066	220.5
[M+Na]+	519.14260	228.6
[M-H]-	495.14610	222.6
[M+NH4]+	514.18720	226.5
[M+K]+	535.11654	223.7
[M+H-H2O]+	479.15064	205.4
[M+HCOO]-	541.15158	231.9
[M+CH3COO]-	555.16723	254.6
[M+Na-2H]-	517.12805	217.1
[M]+	496.15283	216.0
[M]-	496.15393	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16066

220.5

[M+Na]+

519.14260

228.6

[M-H]-

495.14610

222.6

[M+NH4]+

514.18720

226.5

[M+K]+

535.11654

223.7

[M+H-H2O]+

479.15064

205.4

[M+HCOO]-

541.15158

231.9

[M+CH3COO]-

555.16723

254.6

[M+Na-2H]-

517.12805

217.1

[M]+

496.15283

216.0

[M]-

496.15393

216.0

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

Schembl23537240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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