CID 3012983

Chembl83762

Structural Information

Molecular Formula
C18H16F3NO7
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)OC)C(F)(F)F)C(=O)N(CC(=O)O)C(=O)OC
InChI
InChI=1S/C18H16F3NO7/c1-27-11-6-5-10-9(4-7-12(28-2)15(10)18(19,20)21)14(11)16(25)22(8-13(23)24)17(26)29-3/h4-7H,8H2,1-3H3,(H,23,24)
InChIKey
WYVFDTUTOSPQBX-UHFFFAOYSA-N
Compound name
2-[[2,6-dimethoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.0879 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09518 187.5
[M+Na]+ 438.07712 194.6
[M-H]- 414.08062 188.4
[M+NH4]+ 433.12172 198.6
[M+K]+ 454.05106 194.5
[M+H-H2O]+ 398.08516 177.9
[M+HCOO]- 460.08610 203.0
[M+CH3COO]- 474.10175 227.5
[M+Na-2H]- 436.06257 187.3
[M]+ 415.08735 191.5
[M]- 415.08845 191.5
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.