CID 488110

D-valine, n-[(4s)-2,2-difluoro-4-[[(2s)-3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-1,3-dioxo-5-[4-(phenylmethoxy)phenyl]pentyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C40H49F2N3O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)N[C@H](C(C)C)C(=O)OC(C)(C)C)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H49F2N3O8/c1-25(2)32(45-38(50)52-24-29-16-12-9-13-17-29)35(47)43-31(22-27-18-20-30(21-19-27)51-23-28-14-10-8-11-15-28)34(46)40(41,42)37(49)44-33(26(3)4)36(48)53-39(5,6)7/h8-21,25-26,31-33H,22-24H2,1-7H3,(H,43,47)(H,44,49)(H,45,50)/t31-,32-,33+/m0/s1
InChIKey
AEKAXOFUKMZAOP-XFCANUNOSA-N
Compound name
tert-butyl (2R)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-oxo-5-(4-phenylmethoxyphenyl)pentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.34875 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.35603 268.7
[M+Na]+ 760.33797 261.2
[M-H]- 736.34147 244.4
[M+NH4]+ 755.38257 249.1
[M+K]+ 776.31191 264.0
[M+H-H2O]+ 720.34601 256.2
[M+HCOO]- 782.34695 230.7
[M+CH3COO]- 796.36260 291.9
[M+Na-2H]- 758.32342 260.7
[M]+ 737.34820 270.4
[M]- 737.34930 270.4
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.