CID 456021

L-phe-obz 3oxopen(co)2 deriv.

Structural Information

Molecular Formula
C39H40N2O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)CCC(=O)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H40N2O7/c42-33(21-23-36(43)40-34(25-29-13-5-1-6-14-29)38(45)47-27-31-17-9-3-10-18-31)22-24-37(44)41-35(26-30-15-7-2-8-16-30)39(46)48-28-32-19-11-4-12-20-32/h1-20,34-35H,21-28H2,(H,40,43)(H,41,44)/t34-,35-/m0/s1
InChIKey
BYHINLQDURZMBU-PXLJZGITSA-N
Compound name
benzyl (2S)-2-[[4,7-dioxo-7-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]heptanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.28357 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.29085 257.1
[M+Na]+ 671.27279 250.5
[M-H]- 647.27629 265.3
[M+NH4]+ 666.31739 253.1
[M+K]+ 687.24673 248.3
[M+H-H2O]+ 631.28083 242.8
[M+HCOO]- 693.28177 271.8
[M+CH3COO]- 707.29742 270.5
[M+Na-2H]- 669.25824 251.5
[M]+ 648.28302 258.6
[M]- 648.28412 258.6
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.