PubChemLite - 1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-3-(3,4,5-trifluorophenyl)urea (C23H21F4N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1COCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C(=C4)F)F)F

InChI

InChI=1S/C23H21F4N3O3/c1-11(2)8-30(23(32)28-13-6-16(25)21(27)17(26)7-13)19-10-33-9-18-20(19)14-4-3-12(24)5-15(14)22(31)29-18/h3-7,11,19H,8-10H2,1-2H3,(H,28,32)(H,29,31)

InChIKey

REBNSCKSPQTBIX-UHFFFAOYSA-N

Compound name

1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea

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]+	464.15920	211.3
[M+Na]+	486.14114	218.9
[M-H]-	462.14464	213.7
[M+NH4]+	481.18574	218.4
[M+K]+	502.11508	213.8
[M+H-H2O]+	446.14918	197.5
[M+HCOO]-	508.15012	222.0
[M+CH3COO]-	522.16577	243.7
[M+Na-2H]-	484.12659	209.3
[M]+	463.15137	207.3
[M]-	463.15247	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15920

211.3

[M+Na]+

486.14114

218.9

[M-H]-

462.14464

213.7

[M+NH4]+

481.18574

218.4

[M+K]+

502.11508

213.8

[M+H-H2O]+

446.14918

197.5

[M+HCOO]-

508.15012

222.0

[M+CH3COO]-

522.16577

243.7

[M+Na-2H]-

484.12659

209.3

[M]+

463.15137

207.3

[M]-

463.15247

207.3

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

1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-3-(3,4,5-trifluorophenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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