CID 15954463

Bdbm9125

Structural Information

Molecular Formula
C38H42F4N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC=CC=C3F)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/C38H42F4N6O5/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
JHOFCODADOCEIF-NGKSUJSQSA-N
Compound name
(2S)-4-[[1-(2-fluorophenyl)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

738.3153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.32258 263.6
[M+Na]+ 761.30452 260.4
[M-H]- 737.30802 265.9
[M+NH4]+ 756.34912 252.4
[M+K]+ 777.27846 254.8
[M+H-H2O]+ 721.31256 246.5
[M+HCOO]- 783.31350 260.9
[M+CH3COO]- 797.32915 284.3
[M+Na-2H]- 759.28997 256.2
[M]+ 738.31475 254.6
[M]- 738.31585 254.6
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.