CID 15954473

Bdbm9136

Structural Information

Molecular Formula
C39H45F3N6O5
SMILES
CC1=CC=C(C=C1)N2C=CC(=C2)CN3CCN([C@@H](C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CN=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C39H45F3N6O5/c1-26-8-10-30(11-9-26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-5-4-13-43-19-27)37(51)45-36-32-6-2-3-7-35(32)53-24-34(36)50/h2-14,19,21,29,31,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
InChIKey
BKEXZOJHHKGPBQ-SSWFPHBZSA-N
Compound name
(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(4-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.34033 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.34761 264.8
[M+Na]+ 757.32955 260.9
[M-H]- 733.33305 268.1
[M+NH4]+ 752.37415 253.7
[M+K]+ 773.30349 255.7
[M+H-H2O]+ 717.33759 248.4
[M+HCOO]- 779.33853 262.7
[M+CH3COO]- 793.35418 284.6
[M+Na-2H]- 755.31500 257.4
[M]+ 734.33978 256.9
[M]- 734.34088 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.