PubChemLite - Schembl23537091 (C22H18F5N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C([C@@H](COC2)N(C)C(=O)NC3=CC(=C(C=C3)F)C(F)F)C4=CC(=C(C=C4C1=O)F)F

InChI

InChI=1S/C22H18F5N3O3/c1-29-17-8-33-9-18(19(17)11-6-15(24)16(25)7-12(11)21(29)31)30(2)22(32)28-10-3-4-14(23)13(5-10)20(26)27/h3-7,18,20H,8-9H2,1-2H3,(H,28,32)/t18-/m1/s1

InChIKey

ATZAALIEVIHFRP-GOSISDBHSA-N

Compound name

3-[3-(difluoromethyl)-4-fluorophenyl]-1-[(1S)-8,9-difluoro-5-methyl-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-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]+	468.13411	211.7
[M+Na]+	490.11605	221.1
[M-H]-	466.11955	214.6
[M+NH4]+	485.16065	219.4
[M+K]+	506.08999	216.4
[M+H-H2O]+	450.12409	196.8
[M+HCOO]-	512.12503	223.0
[M+CH3COO]-	526.14068	246.8
[M+Na-2H]-	488.10150	209.0
[M]+	467.12628	208.3
[M]-	467.12738	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13411

211.7

[M+Na]+

490.11605

221.1

[M-H]-

466.11955

214.6

[M+NH4]+

485.16065

219.4

[M+K]+

506.08999

216.4

[M+H-H2O]+

450.12409

196.8

[M+HCOO]-

512.12503

223.0

[M+CH3COO]-

526.14068

246.8

[M+Na-2H]-

488.10150

209.0

[M]+

467.12628

208.3

[M]-

467.12738

208.3

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

Schembl23537091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe