CID 15955609

Bdbm9092

Structural Information

Molecular Formula
C41H44ClF3N6O5S2
SMILES
CC(C)(C1=NC=C(S1)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=CN=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C41H44ClF3N6O5S2/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)15-25(16-29-17-26-18-46-12-11-34(26)57-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28-,31-,32+,36-/m0/s1
InChIKey
APIPLLBUSGFYKP-VIHJOENHSA-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]-5-oxo-4-(thieno[3,2-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

856.24554 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.25282 264.6
[M+Na]+ 879.23476 263.6
[M-H]- 855.23826 269.6
[M+NH4]+ 874.27936 255.4
[M+K]+ 895.20870 259.9
[M+H-H2O]+ 839.24280 256.4
[M+HCOO]- 901.24374 251.9
[M+CH3COO]- 915.25939 263.0
[M+Na-2H]- 877.22021 262.7
[M]+ 856.24499 266.6
[M]- 856.24609 266.6
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.