CID 3012984

Chembl310174

Structural Information

Molecular Formula
C17H14F3NO6
SMILES
COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)N(CC(=O)O)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C17H14F3NO6/c1-26-12-7-6-9-10(14(12)17(18,19)20)4-3-5-11(9)15(24)21(8-13(22)23)16(25)27-2/h3-7H,8H2,1-2H3,(H,22,23)
InChIKey
UHOFKENGYRPPMV-UHFFFAOYSA-N
Compound name
2-[methoxycarbonyl-[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

385.07733 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08461 181.0
[M+Na]+ 408.06655 187.9
[M-H]- 384.07005 181.7
[M+NH4]+ 403.11115 193.1
[M+K]+ 424.04049 187.1
[M+H-H2O]+ 368.07459 171.5
[M+HCOO]- 430.07553 196.7
[M+CH3COO]- 444.09118 221.0
[M+Na-2H]- 406.05200 181.6
[M]+ 385.07678 182.8
[M]- 385.07788 182.8
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

patents stripe