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 188.2
[M+Na]+ 389.16830 190.8
[M-H]- 365.17180 190.8
[M+NH4]+ 384.21290 199.2
[M+K]+ 405.14224 185.6
[M+H-H2O]+ 349.17634 184.6
[M+HCOO]- 411.17728 210.0
[M+CH3COO]- 425.19293 214.0
[M+Na-2H]- 387.15375 188.6
[M]+ 366.17853 192.1
[M]- 366.17963 192.1
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.