CID 488111

(2r)-2-[[(4s)-4-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-5-(4-benzyloxyphenyl)-2,2-difluoro-3-oxo-pentanoyl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C36H41F2N3O8
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)O)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H41F2N3O8/c1-22(2)29(41-35(47)49-21-26-13-9-6-10-14-26)32(43)39-28(31(42)36(37,38)34(46)40-30(23(3)4)33(44)45)19-24-15-17-27(18-16-24)48-20-25-11-7-5-8-12-25/h5-18,22-23,28-30H,19-21H2,1-4H3,(H,39,43)(H,40,46)(H,41,47)(H,44,45)/t28-,29-,30+/m0/s1
InChIKey
KHGPGZYNUPPZOL-OIFRRMEBSA-N
Compound name
(2R)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-oxo-5-(4-phenylmethoxyphenyl)pentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.2862 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.29348 255.8
[M+Na]+ 704.27542 249.0
[M-H]- 680.27892 258.3
[M+NH4]+ 699.32002 250.7
[M+K]+ 720.24936 250.8
[M+H-H2O]+ 664.28346 243.2
[M+HCOO]- 726.28440 264.4
[M+CH3COO]- 740.30005 280.7
[M+Na-2H]- 702.26087 247.1
[M]+ 681.28565 255.1
[M]- 681.28675 255.1
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.