CID 456010

Succinyl-bis(l-phenylalanine benzyl ester)

Structural Information

Molecular Formula
C36H36N2O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H36N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,37,39)(H,38,40)/t31-,32-/m0/s1
InChIKey
CGOOXSYAIMLCSA-ACHIHNKUSA-N
Compound name
benzyl (2S)-2-[[4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2573 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.26458 244.4
[M+Na]+ 615.24652 239.5
[M-H]- 591.25002 253.2
[M+NH4]+ 610.29112 243.1
[M+K]+ 631.22046 236.6
[M+H-H2O]+ 575.25456 230.5
[M+HCOO]- 637.25550 260.8
[M+CH3COO]- 651.27115 260.1
[M+Na-2H]- 613.23197 240.8
[M]+ 592.25675 244.9
[M]- 592.25785 244.9
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.