PubChemLite - Pmid25666693-compound-16 (C23H20F5N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CC(OC4=C3C=CC=C4OC(F)(F)F)(CF)CF)C=N1

InChI

InChI=1S/C23H20F5N3O3/c1-13-8-16-14(10-29-13)4-2-6-17(16)30-21(32)31-18-9-22(11-24,12-25)34-20-15(18)5-3-7-19(20)33-23(26,27)28/h2-8,10,18H,9,11-12H2,1H3,(H2,30,31,32)/t18-/m1/s1

InChIKey

NCTHKPLEGMZRNY-GOSISDBHSA-N

Compound name

1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)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]+	482.14978	213.9
[M+Na]+	504.13172	221.8
[M-H]-	480.13522	214.7
[M+NH4]+	499.17632	222.0
[M+K]+	520.10566	216.4
[M+H-H2O]+	464.13976	199.1
[M+HCOO]-	526.14070	223.8
[M+CH3COO]-	540.15635	241.6
[M+Na-2H]-	502.11717	217.2
[M]+	481.14195	209.5
[M]-	481.14305	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.14978

213.9

[M+Na]+

504.13172

221.8

[M-H]-

480.13522

214.7

[M+NH4]+

499.17632

222.0

[M+K]+

520.10566

216.4

[M+H-H2O]+

464.13976

199.1

[M+HCOO]-

526.14070

223.8

[M+CH3COO]-

540.15635

241.6

[M+Na-2H]-

502.11717

217.2

[M]+

481.14195

209.5

[M]-

481.14305

209.5

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

Pmid25666693-compound-16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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