CID 10212550

Bdbm9132

Structural Information

Molecular Formula
C38H42ClF3N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC(=CC=C3)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/C38H42ClF3N6O5/c39-28-6-3-7-29(17-28)47-12-10-26(20-47)19-46-13-14-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)16-27(15-25-5-4-11-43-18-25)36(51)45-35-31-8-1-2-9-34(31)53-23-33(35)50/h1-12,17-18,20,27,30,32-33,35,49-50H,13-16,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
InChIKey
SWPBTKCAQDJKSO-KRXYOAFOSA-N
Compound name
(2S)-4-[[1-(3-chlorophenyl)pyrrol-3-yl]methyl]-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)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

754.2857 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.29298 264.1
[M+Na]+ 777.27492 261.4
[M-H]- 753.27842 267.5
[M+NH4]+ 772.31952 253.4
[M+K]+ 793.24886 255.7
[M+H-H2O]+ 737.28296 247.9
[M+HCOO]- 799.28390 258.2
[M+CH3COO]- 813.29955 284.7
[M+Na-2H]- 775.26037 257.1
[M]+ 754.28515 258.9
[M]- 754.28625 258.9
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

patents stripe