CID 3012990

Chembl184665

Structural Information

Molecular Formula
C20H19BrF3NO6
SMILES
CC(C)COC(=O)N(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Br
InChI
InChI=1S/C20H19BrF3NO6/c1-10(2)9-31-19(29)25(8-15(26)27)18(28)16-11-5-7-14(30-3)17(20(22,23)24)12(11)4-6-13(16)21/h4-7,10H,8-9H2,1-3H3,(H,26,27)
InChIKey
WGOIVGZROJQMNJ-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-(2-methylpropoxycarbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.0348 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.04208 207.2
[M+Na]+ 528.02402 215.3
[M-H]- 504.02752 209.7
[M+NH4]+ 523.06862 218.2
[M+K]+ 543.99796 205.7
[M+H-H2O]+ 488.03206 202.6
[M+HCOO]- 550.03300 218.2
[M+CH3COO]- 564.04865 238.2
[M+Na-2H]- 526.00947 204.9
[M]+ 505.03425 227.3
[M]- 505.03535 227.3
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.