CID 15954465

Bdbm9127

Structural Information

Molecular Formula
C38H42ClF3N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC=CC=C3Cl)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/c39-30-8-2-3-9-31(30)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-28(49)17-27(16-25-6-5-12-43-18-25)36(51)45-35-29-7-1-4-10-34(29)53-23-33(35)50/h1-13,18,20,27-28,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,28+,32+,33-,35+/m1/s1
InChIKey
PGBOPLATAWOMRE-NGKSUJSQSA-N
Compound name
(2S)-4-[[1-(2-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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.