CID 493832

Chembl81974

Structural Information

Molecular Formula
C39H46F3N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCCC(F)(F)F)C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C39H46F3N5O6/c1-38(2,34-20-27-21-43-14-12-32(27)53-34)47-17-16-46(30(23-47)37(51)44-15-13-39(40,41)42)22-28(48)19-26(18-25-8-4-3-5-9-25)36(50)45-35-29-10-6-7-11-33(29)52-24-31(35)49/h3-12,14,20-21,26,28,30-31,35,48-49H,13,15-19,22-24H2,1-2H3,(H,44,51)(H,45,50)/t26-,28+,30+,31-,35+/m1/s1
InChIKey
WKLLZUFFKHRQAI-ISNJGAFBSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

737.34 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.34728 266.1
[M+Na]+ 760.32922 262.6
[M-H]- 736.33272 269.1
[M+NH4]+ 755.37382 256.1
[M+K]+ 776.30316 260.4
[M+H-H2O]+ 720.33726 251.6
[M+HCOO]- 782.33820 262.8
[M+CH3COO]- 796.35385 285.6
[M+Na-2H]- 758.31467 262.7
[M]+ 737.33945 261.2
[M]- 737.34055 261.2
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