CID 3012995

Chembl183364

Structural Information

Molecular Formula
C17H14F3NO6
SMILES
COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)N(CC(=O)O)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C17H14F3NO6/c1-27-12-6-5-9-10(15(12)17(18,19)20)3-2-4-11(9)16(26)21(7-13(22)23)8-14(24)25/h2-6H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKey
XSRPNVSTSJFCLR-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.07733 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08461 180.7
[M+Na]+ 408.06655 187.0
[M-H]- 384.07005 179.8
[M+NH4]+ 403.11115 191.9
[M+K]+ 424.04049 185.3
[M+H-H2O]+ 368.07459 171.4
[M+HCOO]- 430.07553 194.8
[M+CH3COO]- 444.09118 220.0
[M+Na-2H]- 406.05200 180.8
[M]+ 385.07678 180.7
[M]- 385.07788 180.7
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.