CID 3087800

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

Structural Information

Molecular Formula
C30H50N2O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)OC)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C30H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)31-26(30(34)38-5-2)23-25-21-22-28(37-3)27(24-25)32(35)36/h21-22,24,26H,4-20,23H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKey
FIRXTSXJVJDDER-SANMLTNESA-N
Compound name
ethyl (2S)-3-(4-methoxy-3-nitrophenyl)-2-(octadecanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3669 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.37418 237.7
[M+Na]+ 557.35612 246.7
[M-H]- 533.35962 234.5
[M+NH4]+ 552.40072 244.3
[M+K]+ 573.33006 243.5
[M+H-H2O]+ 517.36416 231.9
[M+HCOO]- 579.36510 246.5
[M+CH3COO]- 593.38075 248.9
[M+Na-2H]- 555.34157 225.7
[M]+ 534.36635 231.9
[M]- 534.36745 231.9
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.