CID 15954476

Bdbm9140

Structural Information

Molecular Formula
C38H40F6N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=C(C(=C(C=C3)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/C38H40F6N6O5/c39-28-7-8-29(34(41)33(28)40)49-11-9-24(18-49)17-48-12-13-50(30(20-48)37(54)46-22-38(42,43)44)19-26(51)15-25(14-23-4-3-10-45-16-23)36(53)47-35-27-5-1-2-6-32(27)55-21-31(35)52/h1-11,16,18,25-26,30-31,35,51-52H,12-15,17,19-22H2,(H,46,54)(H,47,53)/t25-,26+,30+,31-,35+/m1/s1
InChIKey
WUIIVYZPUDLMGE-OTTPZFKLSA-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-(2,3,4-trifluorophenyl)pyrrol-3-yl]methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.29645 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.30373 274.0
[M+Na]+ 797.28567 272.8
[M-H]- 773.28917 274.5
[M+NH4]+ 792.33027 262.0
[M+K]+ 813.25961 266.3
[M+H-H2O]+ 757.29371 255.6
[M+HCOO]- 819.29465 269.2
[M+CH3COO]- 833.31030 291.4
[M+Na-2H]- 795.27112 263.9
[M]+ 774.29590 264.1
[M]- 774.29700 264.1
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.