CID 15955618

Bdbm9102

Structural Information

Molecular Formula
C44H48ClF3N6O6S
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)C(C)(C)C4=NC=C(S4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O
InChI
InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,39-/m0/s1
InChIKey
WSSCUQOFDGTCKU-MGUGCBMQSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-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

880.2997 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.30698 262.3
[M+Na]+ 903.28892 273.0
[M-H]- 879.29242 262.5
[M+NH4]+ 898.33352 267.0
[M+K]+ 919.26286 263.9
[M+H-H2O]+ 863.29696 244.6
[M+HCOO]- 925.29790 268.0
[M+CH3COO]- 939.31355 270.9
[M+Na-2H]- 901.27437 275.8
[M]+ 880.29915 297.8
[M]- 880.30025 297.8
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.