CID 15954466

Bdbm9128

Structural Information

Molecular Formula
C39H42F6N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC=CC(=C3)C(F)(F)F)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/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-10-12-50(20-26)29-7-3-6-28(17-29)39(43,44)45)13-14-51(32)21-30(52)16-27(15-25-5-4-11-46-18-25)36(54)48-35-31-8-1-2-9-34(31)56-23-33(35)53/h1-12,17-18,20,27,30,32-33,35,52-53H,13-16,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1
InChIKey
HSRYXNOZZMLYGS-KRXYOAFOSA-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]-N-(2,2,2-trifluoroethyl)-4-[[1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3121 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.31938 271.3
[M+Na]+ 811.30132 268.3
[M-H]- 787.30482 271.3
[M+NH4]+ 806.34592 258.5
[M+K]+ 827.27526 262.6
[M+H-H2O]+ 771.30936 253.4
[M+HCOO]- 833.31030 264.8
[M+CH3COO]- 847.32595 291.0
[M+Na-2H]- 809.28677 264.4
[M]+ 788.31155 260.2
[M]- 788.31265 260.2
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.