CID 471596

(2s,5s)-bis(n-((6-methyl-2-pyridinyl)methoxycarbonyl)valinyl)amino)-1,6-diphenyl-3,3-difluoro-4(r)-hydroxyhexane

Structural Information

Molecular Formula
C44H54F2N6O7
SMILES
CC1=NC(=CC=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC2=CC=CC=C2)[C@H](C([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC(=N4)C)(F)F)O
InChI
InChI=1S/C44H54F2N6O7/c1-27(2)37(51-42(56)58-25-33-21-13-15-29(5)47-33)40(54)49-35(23-31-17-9-7-10-18-31)39(53)44(45,46)36(24-32-19-11-8-12-20-32)50-41(55)38(28(3)4)52-43(57)59-26-34-22-14-16-30(6)48-34/h7-22,27-28,35-39,53H,23-26H2,1-6H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t35-,36+,37+,38+,39-/m1/s1
InChIKey
XZVPOEFXFUMVSI-GPARJJCGSA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-1-[[(2R,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-[(6-methylpyridin-2-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.4022 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40948 274.8
[M+Na]+ 839.39142 280.6
[M-H]- 815.39492 278.5
[M+NH4]+ 834.43602 279.0
[M+K]+ 855.36536 266.0
[M+H-H2O]+ 799.39946 250.4
[M+HCOO]- 861.40040 279.6
[M+CH3COO]- 875.41605 306.9
[M+Na-2H]- 837.37687 303.0
[M]+ 816.40165 320.0
[M]- 816.40275 320.0
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.