CID 6473869

L-val-obz fumaryl deriv.

Structural Information

Molecular Formula
C28H34N2O6
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)/C=C/C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H34N2O6/c1-19(2)25(27(33)35-17-21-11-7-5-8-12-21)29-23(31)15-16-24(32)30-26(20(3)4)28(34)36-18-22-13-9-6-10-14-22/h5-16,19-20,25-26H,17-18H2,1-4H3,(H,29,31)(H,30,32)/b16-15+/t25-,26-/m0/s1
InChIKey
UOVFGMSBXCIAFJ-ISIDIFJPSA-N
Compound name
benzyl (2S)-3-methyl-2-[[(E)-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobut-2-enoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.2417 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.24898 223.5
[M+Na]+ 517.23092 220.8
[M-H]- 493.23442 227.5
[M+NH4]+ 512.27552 228.0
[M+K]+ 533.20486 219.9
[M+H-H2O]+ 477.23896 213.2
[M+HCOO]- 539.23990 239.3
[M+CH3COO]- 553.25555 245.8
[M+Na-2H]- 515.21637 216.3
[M]+ 494.24115 225.6
[M]- 494.24225 225.6
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.