PubChemLite - Pmid25666693-compound-34 (C21H21F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1(C[C@H](C2=C(O1)C(=C(C=C2)F)F)NC(=O)NC3=CC4=C(CCC(=O)N4)C=C3)C

InChI

InChI=1S/C21H21F2N3O3/c1-21(2)10-16(13-6-7-14(22)18(23)19(13)29-21)26-20(28)24-12-5-3-11-4-8-17(27)25-15(11)9-12/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-/m1/s1

InChIKey

UDVRSQKMFMPYID-MRXNPFEDSA-N

Compound name

1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-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]+	402.16238	195.1
[M+Na]+	424.14432	202.1
[M-H]-	400.14782	198.4
[M+NH4]+	419.18892	206.0
[M+K]+	440.11826	196.9
[M+H-H2O]+	384.15236	183.7
[M+HCOO]-	446.15330	206.5
[M+CH3COO]-	460.16895	202.5
[M+Na-2H]-	422.12977	197.4
[M]+	401.15455	189.2
[M]-	401.15565	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.16238

195.1

[M+Na]+

424.14432

202.1

[M-H]-

400.14782

198.4

[M+NH4]+

419.18892

206.0

[M+K]+

440.11826

196.9

[M+H-H2O]+

384.15236

183.7

[M+HCOO]-

446.15330

206.5

[M+CH3COO]-

460.16895

202.5

[M+Na-2H]-

422.12977

197.4

[M]+

401.15455

189.2

[M]-

401.15565

189.2

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

Pmid25666693-compound-34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe