CID 493831

Chembl311953

Structural Information

Molecular Formula
C39H44F5N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCC(C(F)(F)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/C39H44F5N5O6/c1-37(2,33-18-26-19-45-13-12-31(26)55-33)49-15-14-48(29(21-49)36(53)46-23-38(40,41)39(42,43)44)20-27(50)17-25(16-24-8-4-3-5-9-24)35(52)47-34-28-10-6-7-11-32(28)54-22-30(34)51/h3-13,18-19,25,27,29-30,34,50-51H,14-17,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,27+,29+,30-,34+/m1/s1
InChIKey
HVYNAUPARPIAME-LZVMDTAVSA-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-(2,2,3,3,3-pentafluoropropyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

773.32117 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.32845 269.6
[M+Na]+ 796.31039 266.6
[M-H]- 772.31389 270.4
[M+NH4]+ 791.35499 258.4
[M+K]+ 812.28433 264.5
[M+H-H2O]+ 756.31843 254.4
[M+HCOO]- 818.31937 262.8
[M+CH3COO]- 832.33502 290.4
[M+Na-2H]- 794.29584 282.8
[M]+ 773.32062 262.4
[M]- 773.32172 262.4
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