CID 493830

Chembl79236

Structural Information

Molecular Formula
C38H44F3N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCC(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/C38H44F3N5O6/c1-37(2,33-18-26-19-42-13-12-31(26)52-33)46-15-14-45(29(21-46)36(50)43-23-38(39,40)41)20-27(47)17-25(16-24-8-4-3-5-9-24)35(49)44-34-28-10-6-7-11-32(28)51-22-30(34)48/h3-13,18-19,25,27,29-30,34,47-48H,14-17,20-23H2,1-2H3,(H,43,50)(H,44,49)/t25-,27+,29+,30-,34+/m1/s1
InChIKey
WMTSGCIMPPZQLI-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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

723.32434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.33162 262.3
[M+Na]+ 746.31356 259.3
[M-H]- 722.31706 265.5
[M+NH4]+ 741.35816 252.9
[M+K]+ 762.28750 257.2
[M+H-H2O]+ 706.32160 248.0
[M+HCOO]- 768.32254 259.3
[M+CH3COO]- 782.33819 283.0
[M+Na-2H]- 744.29901 259.3
[M]+ 723.32379 257.2
[M]- 723.32489 257.2
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