CID 464750

144185-90-0

Structural Information

Molecular Formula
C42H52F2N6O7S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NS(=O)(=O)CCC3=CC=CC=N3)(F)F)NS(=O)(=O)CCC4=CC=CC=N4
InChI
InChI=1S/C42H52F2N6O7S2/c1-29(2)37(49-58(54,55)25-21-33-19-11-13-23-45-33)40(52)47-35(27-31-15-7-5-8-16-31)39(51)42(43,44)36(28-32-17-9-6-10-18-32)48-41(53)38(30(3)4)50-59(56,57)26-22-34-20-12-14-24-46-34/h5-20,23-24,29-30,35-38,49-50H,21-22,25-28H2,1-4H3,(H,47,52)(H,48,53)/t35-,36-,37-,38-/m0/s1
InChIKey
WONBDGVQWDNJCU-ZQWQDMLBSA-N
Compound name
(2S)-N-[(2S,5S)-4,4-difluoro-5-[[(2S)-3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-pyridin-2-ylethylsulfonylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.3307 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.33798 270.7
[M+Na]+ 877.31992 260.5
[M-H]- 853.32342 272.2
[M+NH4]+ 872.36452 256.6
[M+K]+ 893.29386 258.8
[M+H-H2O]+ 837.32796 257.8
[M+HCOO]- 899.32890 267.2
[M+CH3COO]- 913.34455 304.5
[M+Na-2H]- 875.30537 293.1
[M]+ 854.33015 270.7
[M]- 854.33125 270.7
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.