CID 464748

144162-29-8

Structural Information

Molecular Formula
C44H54F2N8O5
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)N(C)CC3=CC=CC=N3)(F)F)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C44H54F2N8O5/c1-29(2)37(51-42(58)53(5)27-33-21-13-15-23-47-33)40(56)49-35(25-31-17-9-7-10-18-31)39(55)44(45,46)36(26-32-19-11-8-12-20-32)50-41(57)38(30(3)4)52-43(59)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38H,25-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t35-,36-,37-,38-/m0/s1
InChIKey
JTDUYNAHHZIVPJ-ZQWQDMLBSA-N
Compound name
(2S)-N-[(2S,5S)-4,4-difluoro-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

812.4185 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.42578 278.7
[M+Na]+ 835.40772 283.8
[M-H]- 811.41122 283.6
[M+NH4]+ 830.45232 283.4
[M+K]+ 851.38166 270.4
[M+H-H2O]+ 795.41576 261.2
[M+HCOO]- 857.41670 283.8
[M+CH3COO]- 871.43235 315.4
[M+Na-2H]- 833.39317 310.7
[M]+ 812.41795 331.7
[M]- 812.41905 331.7
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.