CID 2408373

Akos034827867

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)COC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C18H21NO4/c1-12(2)17(18(21)22-3)19-16(20)11-23-15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12,17H,11H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKey
HHCMRFUQMRNFOM-KRWDZBQOSA-N
Compound name
methyl (2S)-3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.6
[M+Na]+ 338.13628 178.7
[M-H]- 314.13978 178.2
[M+NH4]+ 333.18088 189.3
[M+K]+ 354.11022 177.2
[M+H-H2O]+ 298.14432 166.9
[M+HCOO]- 360.14526 194.2
[M+CH3COO]- 374.16091 210.6
[M+Na-2H]- 336.12173 176.2
[M]+ 315.14651 177.7
[M]- 315.14761 177.7
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.