CID 3012998

(2s)-2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]butanedioic acid

Structural Information

Molecular Formula
C17H13F4NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)F)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C17H13F4NO6/c1-28-11-5-3-7-8(14(11)17(19,20)21)2-4-9(18)13(7)15(25)22-10(16(26)27)6-12(23)24/h2-5,10H,6H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t10-/m0/s1
InChIKey
QNZOSBJTDFIBJB-JTQLQIEISA-N
Compound name
(2S)-2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.0679 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07518 183.4
[M+Na]+ 426.05712 190.2
[M-H]- 402.06062 180.2
[M+NH4]+ 421.10172 193.4
[M+K]+ 442.03106 187.5
[M+H-H2O]+ 386.06516 173.7
[M+HCOO]- 448.06610 194.9
[M+CH3COO]- 462.08175 222.0
[M+Na-2H]- 424.04257 181.9
[M]+ 403.06735 180.8
[M]- 403.06845 180.8
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

No patent data available for this compound.