CID 15955620

Bdbm9104

Structural Information

Molecular Formula
C42H44ClF3N6O7
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=NC=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/C42H44ClF3N6O7/c1-25-12-13-47-18-32(25)36-11-10-30(58-36)17-27(40(55)50-39-31-4-2-3-5-35(31)57-23-34(39)54)16-29(53)20-52-15-14-51(21-33(52)41(56)49-24-42(44,45)46)22-38-48-19-37(59-38)26-6-8-28(43)9-7-26/h2-13,18-19,27,29,33-34,39,53-54H,14-17,20-24H2,1H3,(H,49,56)(H,50,55)/t27-,29-,33-,34+,39-/m0/s1
InChIKey
HVEBASXMVUNVTR-BCEMXXIASA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)-1,3-oxazol-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

836.2912 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.29848 255.6
[M+Na]+ 859.28042 262.7
[M-H]- 835.28392 254.3
[M+NH4]+ 854.32502 259.0
[M+K]+ 875.25436 257.4
[M+H-H2O]+ 819.28846 239.3
[M+HCOO]- 881.28940 260.0
[M+CH3COO]- 895.30505 263.2
[M+Na-2H]- 857.26587 269.5
[M]+ 836.29065 285.5
[M]- 836.29175 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.