CID 15955617

Bdbm9101

Structural Information

Molecular Formula
C43H45ClF3N5O7
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(O4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O
InChI
InChI=1S/C43H45ClF3N5O7/c1-26-14-15-48-20-34(26)39-13-10-31(58-39)19-28(41(55)50-40-33-4-2-3-5-38(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)22-32-11-12-37(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
NUZHSQZGCWZLGP-NWPKOSFFSA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)furan-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

835.29596 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.30324 260.8
[M+Na]+ 858.28518 268.2
[M-H]- 834.28868 261.1
[M+NH4]+ 853.32978 264.7
[M+K]+ 874.25912 263.9
[M+H-H2O]+ 818.29322 244.7
[M+HCOO]- 880.29416 265.7
[M+CH3COO]- 894.30981 268.8
[M+Na-2H]- 856.27063 277.0
[M]+ 835.29541 291.7
[M]- 835.29651 291.7
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.