CID 3013003

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

Structural Information

Molecular Formula
C18H16F3NO6
SMILES
COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C18H16F3NO6/c1-28-13-7-5-9-10(15(13)18(19,20)21)3-2-4-11(9)16(25)22-12(17(26)27)6-8-14(23)24/h2-5,7,12H,6,8H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-/m0/s1
InChIKey
YFPLXDGMOLVJNL-LBPRGKRZSA-N
Compound name
(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.09296 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10024 185.4
[M+Na]+ 422.08218 190.8
[M-H]- 398.08568 183.0
[M+NH4]+ 417.12678 195.3
[M+K]+ 438.05612 188.2
[M+H-H2O]+ 382.09022 176.2
[M+HCOO]- 444.09116 197.6
[M+CH3COO]- 458.10681 220.8
[M+Na-2H]- 420.06763 184.6
[M]+ 399.09241 184.0
[M]- 399.09351 184.0
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.