CID 464296

183860-46-0

Structural Information

Molecular Formula
C39H38F6N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NCC(F)(F)F)CC4=CC(=CC=C4)C(=O)NCC(F)(F)F)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C39H38F6N4O5/c40-38(41,42)23-46-35(52)29-15-7-13-27(17-29)21-48-31(19-25-9-3-1-4-10-25)33(50)34(51)32(20-26-11-5-2-6-12-26)49(37(48)54)22-28-14-8-16-30(18-28)36(53)47-24-39(43,44)45/h1-18,31-34,50-51H,19-24H2,(H,46,52)(H,47,53)/t31-,32-,33+,34+/m1/s1
InChIKey
UVWWXOZKXJOILJ-WZJLIZBTSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

756.27466 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.28194 272.4
[M+Na]+ 779.26388 272.8
[M-H]- 755.26738 275.2
[M+NH4]+ 774.30848 263.7
[M+K]+ 795.23782 272.4
[M+H-H2O]+ 739.27192 254.6
[M+HCOO]- 801.27286 274.1
[M+CH3COO]- 815.28851 283.6
[M+Na-2H]- 777.24933 265.8
[M]+ 756.27411 261.3
[M]- 756.27521 261.3
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.