CID 15955615

Bdbm9099

Structural Information

Molecular Formula
C41H43Cl2F3N6O6S
SMILES
CC(C)(C1=NC=C(O1)C2=CC=C(C=C2)Cl)N3CCN([C@@H](C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CC5=C(C=NC=C5S4)Cl)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C41H43Cl2F3N6O6S/c1-40(2,39-48-17-34(58-39)23-7-9-25(42)10-8-23)52-12-11-51(31(20-52)38(56)49-22-41(44,45)46)19-26(53)13-24(14-27-15-29-30(43)16-47-18-35(29)59-27)37(55)50-36-28-5-3-4-6-33(28)57-21-32(36)54/h3-10,15-18,24,26,31-32,36,53-54H,11-14,19-22H2,1-2H3,(H,49,56)(H,50,55)/t24-,26-,31-,32+,36-/m0/s1
InChIKey
IRJJBDYCMMABGP-MJUSNMNVSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.2294 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.23668 247.0
[M+Na]+ 897.21862 257.1
[M-H]- 873.22212 246.5
[M+NH4]+ 892.26322 251.5
[M+K]+ 913.19256 249.3
[M+H-H2O]+ 857.22666 263.2
[M+HCOO]- 919.22760 252.8
[M+CH3COO]- 933.24325 256.1
[M+Na-2H]- 895.20407 260.7
[M]+ 874.22885 280.2
[M]- 874.22995 280.2
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.