CID 118753178

Chembl3526875

Structural Information

Molecular Formula
C22H19F4N3O5
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.12607 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.13335 203.1
[M+Na]+ 504.11529 208.0
[M+NH4]+ 499.15989 203.5
[M+K]+ 520.08923 205.4
[M-H]- 480.11879 200.3
[M+Na-2H]- 502.10074 204.2
[M]+ 481.12552 202.3
[M]- 481.12662 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.