CID 15955613

Bdbm9097

Structural Information

Molecular Formula
C41H44ClF3N6O7
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(O4)C=NC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C41H44ClF3N6O7/c1-40(2,39-47-19-35(58-39)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(17-29-16-25-11-12-46-18-34(25)57-29)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
JBMUJPIOBHXTBM-KCMFSSCLSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-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

5
Patents

824.2912 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.29848 252.9
[M+Na]+ 847.28042 259.5
[M-H]- 823.28392 251.0
[M+NH4]+ 842.32502 255.9
[M+K]+ 863.25436 254.6
[M+H-H2O]+ 807.28846 237.0
[M+HCOO]- 869.28940 257.1
[M+CH3COO]- 883.30505 260.4
[M+Na-2H]- 845.26587 265.4
[M]+ 824.29065 281.1
[M]- 824.29175 281.1
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

patents stripe