CID 6473867

L-phe(o-ibu) fumaryl deriv.

Structural Information

Molecular Formula
C30H38N2O6
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C=C/C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C
InChI
InChI=1S/C30H38N2O6/c1-21(2)19-37-29(35)25(17-23-11-7-5-8-12-23)31-27(33)15-16-28(34)32-26(30(36)38-20-22(3)4)18-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,31,33)(H,32,34)/b16-15+/t25-,26-/m0/s1
InChIKey
XBHCSHWYDCGNNG-ISIDIFJPSA-N
Compound name
2-methylpropyl (2S)-2-[[(E)-4-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.273 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.28028 232.3
[M+Na]+ 545.26222 228.7
[M-H]- 521.26572 235.9
[M+NH4]+ 540.30682 235.6
[M+K]+ 561.23616 227.5
[M+H-H2O]+ 505.27026 221.7
[M+HCOO]- 567.27120 247.4
[M+CH3COO]- 581.28685 251.4
[M+Na-2H]- 543.24767 224.1
[M]+ 522.27245 235.1
[M]- 522.27355 235.1
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.