PubChemLite - Chembl3526875 (C22H19F4N3O5)

Structural Information

Molecular Formula

SMILES

CC[C@](C(=O)NNC(=O)NCC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=C(C=C3)F)(C(F)(F)F)O

InChI

InChI=1S/C22H19F4N3O5/c1-2-21(33,22(24,25)26)19(31)28-29-20(32)27-11-12-3-8-15-16(10-18(30)34-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,33H,2,11H2,1H3,(H,28,31)(H2,27,29,32)/t21-/m0/s1

InChIKey

VJVBFZMBABUMRT-NRFANRHFSA-N

Compound name

1-[[4-(4-fluorophenyl)-2-oxochromen-7-yl]methyl]-3-[[(2S)-2-hydroxy-2-(trifluoromethyl)butanoyl]amino]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]+	482.13335	209.4
[M+Na]+	504.11529	215.2
[M-H]-	480.11879	211.2
[M+NH4]+	499.15989	214.8
[M+K]+	520.08923	212.0
[M+H-H2O]+	464.12333	197.1
[M+HCOO]-	526.12427	223.2
[M+CH3COO]-	540.13992	240.7
[M+Na-2H]-	502.10074	213.2
[M]+	481.12552	206.2
[M]-	481.12662	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13335

209.4

[M+Na]+

504.11529

215.2

[M-H]-

480.11879

211.2

[M+NH4]+

499.15989

214.8

[M+K]+

520.08923

212.0

[M+H-H2O]+

464.12333

197.1

[M+HCOO]-

526.12427

223.2

[M+CH3COO]-

540.13992

240.7

[M+Na-2H]-

502.10074

213.2

[M]+

481.12552

206.2

[M]-

481.12662

206.2

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

Chembl3526875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe