CID 464746

133038-85-4

Structural Information

Molecular Formula
C44H50F2N4O7
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)NC(=O)OCC3=CC=CC=C3)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H50F2N4O7/c1-29(2)37(49-42(54)56-27-33-21-13-7-14-22-33)40(52)47-35(25-31-17-9-5-10-18-31)39(51)44(45,46)36(26-32-19-11-6-12-20-32)48-41(53)38(30(3)4)50-43(55)57-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t35-,36-,37-,38-/m0/s1
InChIKey
YNCPFORRBHVPKK-ZQWQDMLBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,5S)-3,3-difluoro-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.36475 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.37203 277.8
[M+Na]+ 807.35397 266.9
[M-H]- 783.35747 282.7
[M+NH4]+ 802.39857 267.9
[M+K]+ 823.32791 268.8
[M+H-H2O]+ 767.36201 263.3
[M+HCOO]- 829.36295 285.9
[M+CH3COO]- 843.37860 300.7
[M+Na-2H]- 805.33942 269.4
[M]+ 784.36420 275.6
[M]- 784.36530 275.6
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.