CID 15954475

Bdbm9139

Structural Information

Molecular Formula
C38H40Cl3F3N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC(=C(C(=C3)Cl)Cl)Cl)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/C38H40Cl3F3N6O5/c39-29-14-26(15-30(40)34(29)41)49-9-7-24(18-49)17-48-10-11-50(31(20-48)37(54)46-22-38(42,43)44)19-27(51)13-25(12-23-4-3-8-45-16-23)36(53)47-35-28-5-1-2-6-33(28)55-21-32(35)52/h1-9,14-16,18,25,27,31-32,35,51-52H,10-13,17,19-22H2,(H,46,54)(H,47,53)/t25-,27+,31+,32-,35+/m1/s1
InChIKey
QWXPUMULWMMLKL-HBWBRTLKSA-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-(3,4,5-trichlorophenyl)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

822.20776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.21504 267.3
[M+Na]+ 845.19698 267.0
[M-H]- 821.20048 270.0
[M+NH4]+ 840.24158 256.6
[M+K]+ 861.17092 261.9
[M+H-H2O]+ 805.20502 252.4
[M+HCOO]- 867.20596 252.9
[M+CH3COO]- 881.22161 291.4
[M+Na-2H]- 843.18243 258.6
[M]+ 822.20721 266.7
[M]- 822.20831 266.7
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.