CID 3088545

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

Structural Information

Molecular Formula
C26H42N2O6
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)OC)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C26H42N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-25(29)27-22(26(30)34-5-2)19-21-17-18-24(33-3)23(20-21)28(31)32/h17-18,20,22H,4-16,19H2,1-3H3,(H,27,29)/t22-/m0/s1
InChIKey
SZBAHWODSVUJKE-QFIPXVFZSA-N
Compound name
ethyl (2S)-3-(4-methoxy-3-nitrophenyl)-2-(tetradecanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.3043 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31158 221.3
[M+Na]+ 501.29352 225.8
[M+NH4]+ 496.33812 228.2
[M+K]+ 517.26746 232.4
[M-H]- 477.29702 215.4
[M+Na-2H]- 499.27897 219.8
[M]+ 478.30375 221.8
[M]- 478.30485 221.8
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.