CID 464311

183856-69-1

Structural Information

Molecular Formula
C47H40F6N6O5
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)NC4=NC=C(C=C4)C(F)(F)F)CC5=CC(=CC=C5)C(=O)NC6=NC=C(C=C6)C(F)(F)F)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C47H40F6N6O5/c48-46(49,50)35-17-19-39(54-25-35)56-43(62)33-15-7-13-31(21-33)27-58-37(23-29-9-3-1-4-10-29)41(60)42(61)38(24-30-11-5-2-6-12-30)59(45(58)64)28-32-14-8-16-34(22-32)44(63)57-40-20-18-36(26-55-40)47(51,52)53/h1-22,25-26,37-38,41-42,60-61H,23-24,27-28H2,(H,54,56,62)(H,55,57,63)/t37-,38-,41+,42+/m1/s1
InChIKey
HPZHVLWFMURXBI-VNXDFUDDSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-[[5-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-[5-(trifluoromethyl)pyridin-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

882.29645 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.30373 297.0
[M+Na]+ 905.28567 297.4
[M-H]- 881.28917 302.9
[M+NH4]+ 900.33027 280.6
[M+K]+ 921.25961 295.8
[M+H-H2O]+ 865.29371 275.3
[M+HCOO]- 927.29465 295.1
[M+CH3COO]- 941.31030 292.8
[M+Na-2H]- 903.27112 291.3
[M]+ 882.29590 285.5
[M]- 882.29700 285.5
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.