CID 3088541

Dl-tyrosine, o-methyl-3-nitro-n-(1-oxohexyl)-, ethyl ester

Structural Information

Molecular Formula
C18H26N2O6
SMILES
CCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)OC)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C18H26N2O6/c1-4-6-7-8-17(21)19-14(18(22)26-5-2)11-13-9-10-16(25-3)15(12-13)20(23)24/h9-10,12,14H,4-8,11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKey
RGTRBYOIYUWIIJ-AWEZNQCLSA-N
Compound name
ethyl (2S)-2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.17908 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18636 185.8
[M+Na]+ 389.16830 194.0
[M+NH4]+ 384.21290 189.4
[M+K]+ 405.14224 192.6
[M-H]- 365.17180 186.3
[M+Na-2H]- 387.15375 187.2
[M]+ 366.17853 186.5
[M]- 366.17963 186.5
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.