CID 3088542

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

Structural Information

Molecular Formula
C24H38N2O6
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)OC)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C24H38N2O6/c1-4-6-7-8-9-10-11-12-13-14-23(27)25-20(24(28)32-5-2)17-19-15-16-22(31-3)21(18-19)26(29)30/h15-16,18,20H,4-14,17H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKey
GCVSKYRTKSPCEN-FQEVSTJZSA-N
Compound name
ethyl (2S)-2-(dodecanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.27298 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.28026 216.4
[M+Na]+ 473.26220 226.2
[M-H]- 449.26570 214.9
[M+NH4]+ 468.30680 222.8
[M+K]+ 489.23614 209.9
[M+H-H2O]+ 433.27024 211.6
[M+HCOO]- 495.27118 227.2
[M+CH3COO]- 509.28683 231.6
[M+Na-2H]- 471.24765 213.7
[M]+ 450.27243 210.8
[M]- 450.27353 210.8
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.