CID 15959299

Bdbm11256

Structural Information

Molecular Formula
C35H40FN3O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H40FN3O6/c1-4-44-31(40)20-19-29(21-25-11-7-5-8-12-25)37-33(41)30(22-26-15-17-28(36)18-16-26)38-34(42)32(24(2)3)39-35(43)45-23-27-13-9-6-10-14-27/h5-20,24,29-30,32H,4,21-23H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)/b20-19+/t29-,30+,32+/m1/s1
InChIKey
VFODSYFBKHPECI-LFILEMNHSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.2901 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.29738 252.4
[M+Na]+ 640.27932 247.3
[M-H]- 616.28282 257.4
[M+NH4]+ 635.32392 250.9
[M+K]+ 656.25326 245.5
[M+H-H2O]+ 600.28736 239.1
[M+HCOO]- 662.28830 266.7
[M+CH3COO]- 676.30395 270.2
[M+Na-2H]- 638.26477 244.2
[M]+ 617.28955 252.6
[M]- 617.29065 252.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.