CID 15955614

Bdbm9098

Structural Information

Molecular Formula
C41H44ClF3N6O6S
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(S4)C=NC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-18-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-26(17-29-16-25-11-12-46-19-35(25)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,16,18-19,26,28,31-32,36,52-53H,13-15,17,20-23H2,1-2H3,(H,48,55)(H,49,54)/t26-,28-,31-,32+,36-/m0/s1
InChIKey
RCKWMABJCMHYRX-KCMFSSCLSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[2,3-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2684 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.27568 270.4
[M+Na]+ 863.25762 265.6
[M-H]- 839.26112 255.0
[M+NH4]+ 858.30222 260.2
[M+K]+ 879.23156 267.3
[M+H-H2O]+ 823.26566 259.9
[M+HCOO]- 885.26660 261.3
[M+CH3COO]- 899.28225 264.4
[M+Na-2H]- 861.24307 267.9
[M]+ 840.26785 289.3
[M]- 840.26895 289.3
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.