CID 15955616

Bdbm9100

Structural Information

Molecular Formula
C42H44F4N6O6S
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=CSC(=N4)C5=CC=C(C=C5)F)O)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O
InChI
InChI=1S/C42H44F4N6O6S/c1-25-12-13-47-18-33(25)37-11-10-31(58-37)17-27(39(55)50-38-32-4-2-3-5-36(32)57-22-35(38)54)16-30(53)20-52-15-14-51(21-34(52)40(56)48-24-42(44,45)46)19-29-23-59-41(49-29)26-6-8-28(43)9-7-26/h2-13,18,23,27,30,34-35,38,53-54H,14-17,19-22,24H2,1H3,(H,48,56)(H,50,55)/t27-,30-,34-,35+,38-/m0/s1
InChIKey
QHMRYQPPHBYFRG-CDBJLFHKSA-N
Compound name
(2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-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

836.2979 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.30518 273.9
[M+Na]+ 859.28712 272.4
[M-H]- 835.29062 281.4
[M+NH4]+ 854.33172 260.9
[M+K]+ 875.26106 269.0
[M+H-H2O]+ 819.29516 260.8
[M+HCOO]- 881.29610 269.5
[M+CH3COO]- 895.31175 272.0
[M+Na-2H]- 857.27257 284.0
[M]+ 836.29735 307.1
[M]- 836.29845 307.1
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.