CID 456024

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

Structural Information

Molecular Formula
C39H42N2O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)CCC(CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C39H42N2O7/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/h1-20,33-35,42H,21-28H2,(H,40,43)(H,41,44)/t34-,35-/m0/s1
InChIKey
SWMHDYHYYWEWLV-PXLJZGITSA-N
Compound name
benzyl (2S)-2-[[4-hydroxy-7-oxo-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

650.2992 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.30648 256.5
[M+Na]+ 673.28842 249.2
[M-H]- 649.29192 263.4
[M+NH4]+ 668.33302 251.9
[M+K]+ 689.26236 247.0
[M+H-H2O]+ 633.29646 242.6
[M+HCOO]- 695.29740 269.7
[M+CH3COO]- 709.31305 269.2
[M+Na-2H]- 671.27387 250.7
[M]+ 650.29865 257.0
[M]- 650.29975 257.0
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.