CID 15955612

Bdbm9095

Structural Information

Molecular Formula
C40H40F6N6O5S2
SMILES
C1CN([C@@H](CN1CC2=CSC(=N2)C3=CC=C(C=C3)C(F)(F)F)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/C40H40F6N6O5S2/c41-39(42,43)22-48-37(56)31-19-51(17-27-21-58-38(49-27)23-5-7-26(8-6-23)40(44,45)46)11-12-52(31)18-28(53)13-24(14-29-15-25-16-47-10-9-34(25)59-29)36(55)50-35-30-3-1-2-4-33(30)57-20-32(35)54/h1-10,15-16,21,24,28,31-32,35,53-54H,11-14,17-20,22H2,(H,48,56)(H,50,55)/t24-,28-,31-,32+,35-/m0/s1
InChIKey
QCDSMEFLKXHFKV-RTSAQHOVSA-N
Compound name
(2S)-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)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.2406 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.24788 264.4
[M+Na]+ 885.22982 263.7
[M-H]- 861.23332 265.6
[M+NH4]+ 880.27442 254.0
[M+K]+ 901.20376 258.7
[M+H-H2O]+ 845.23786 253.5
[M+HCOO]- 907.23880 253.3
[M+CH3COO]- 921.25445 261.8
[M+Na-2H]- 883.21527 285.9
[M]+ 862.24005 261.1
[M]- 862.24115 261.1
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

No patent data available for this compound.