CID 493826

Chembl82245

Structural Information

Molecular Formula
C41H51N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NC4CCCC4)C[C@H](C[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C41H51N5O6/c1-41(2,37-22-29-23-42-17-16-35(29)52-37)46-19-18-45(33(25-46)40(50)43-30-12-6-7-13-30)24-31(47)21-28(20-27-10-4-3-5-11-27)39(49)44-38-32-14-8-9-15-36(32)51-26-34(38)48/h3-5,8-11,14-17,22-23,28,30-31,33-34,38,47-48H,6-7,12-13,18-21,24-26H2,1-2H3,(H,43,50)(H,44,49)/t28-,31+,33+,34-,38+/m1/s1
InChIKey
YCWHOUFNTCROPW-ZVFWFJJOSA-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]-N-cyclopentyl-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.3839 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39118 252.3
[M+Na]+ 732.37312 246.0
[M-H]- 708.37662 261.8
[M+NH4]+ 727.41772 244.6
[M+K]+ 748.34706 244.9
[M+H-H2O]+ 692.38116 241.1
[M+HCOO]- 754.38210 252.3
[M+CH3COO]- 768.39775 251.6
[M+Na-2H]- 730.35857 245.7
[M]+ 709.38335 247.2
[M]- 709.38445 247.2
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.