CID 205419

N-(2-(4-methoxybenzoyl)ethyl)-dl-valine hydrochloride

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)[C@@H](C(=O)O)NCCC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-9-8-13(17)11-4-6-12(20-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKey
PNRNDEADJDBGTH-AWEZNQCLSA-N
Compound name
(2S)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.14706 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.3
[M+Na]+ 302.13628 170.0
[M-H]- 278.13978 167.9
[M+NH4]+ 297.18088 180.8
[M+K]+ 318.11022 168.9
[M+H-H2O]+ 262.14432 159.3
[M+HCOO]- 324.14526 185.6
[M+CH3COO]- 338.16091 203.0
[M+Na-2H]- 300.12173 165.5
[M]+ 279.14651 167.9
[M]- 279.14761 167.9
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.