CID 15955619

Bdbm9103

Structural Information

Molecular Formula
C43H45ClF3N5O6S
SMILES
CC1=C(C=NC=C1)C2=CC=C(O2)C[C@H](C[C@@H](CN3CCN(C[C@H]3C(=O)NCC(F)(F)F)CC4=CC=C(S4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O
InChI
InChI=1S/C43H45ClF3N5O6S/c1-26-14-15-48-20-34(26)38-12-10-31(58-38)19-28(41(55)50-40-33-4-2-3-5-37(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-13-39(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1
InChIKey
NQBHHXONDCQLRN-NWPKOSFFSA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methylpyridin-3-yl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.27313 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.28041 278.2
[M+Na]+ 874.26235 276.9
[M-H]- 850.26585 287.9
[M+NH4]+ 869.30695 267.0
[M+K]+ 890.23629 273.9
[M+H-H2O]+ 834.27039 266.5
[M+HCOO]- 896.27133 271.6
[M+CH3COO]- 910.28698 276.9
[M+Na-2H]- 872.24780 278.8
[M]+ 851.27258 280.0
[M]- 851.27368 280.0
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.