CID 3012997

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

Structural Information

Molecular Formula
C18H15BrF3NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)Br)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C18H15BrF3NO6/c1-29-12-6-3-8-9(15(12)18(20,21)22)2-4-10(19)14(8)16(26)23-11(17(27)28)5-7-13(24)25/h2-4,6,11H,5,7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t11-/m0/s1
InChIKey
RYWCZYUPVZVLMV-NSHDSACASA-N
Compound name
(2S)-2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.00348 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.01076 198.8
[M+Na]+ 499.99270 206.9
[M-H]- 475.99620 198.9
[M+NH4]+ 495.03730 209.4
[M+K]+ 515.96664 195.6
[M+H-H2O]+ 460.00074 194.6
[M+HCOO]- 522.00168 208.5
[M+CH3COO]- 536.01733 229.2
[M+Na-2H]- 497.97815 197.6
[M]+ 477.00293 215.5
[M]- 477.00403 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.