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]+ 495.248976 223.5
[M+Na]+ 517.230918 220.8
[M-H]- 493.234424 227.5
[M+NH4]+ 512.275523 228.0
[M+K]+ 533.204858 219.9
[M+H-H2O]+ 477.238960 213.2
[M+HCOO]- 539.239901 239.3
[M+CH3COO]- 553.255551 245.8
[M+Na-2H]- 515.216366 216.3
[M]+ 494.24115142 225.6
[M]- 494.24224858 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.