CID 507406

(2r,3r,4r,5r)-2,5-dibenzyloxy-3,4-dihydroxy-n-(2-hydroxyindan-1-yl)-n'-[(1s)-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]hexanediamide

Structural Information

Molecular Formula
C40H46N4O8
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C(CC3=CC=CC=C23)O)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H46N4O8/c1-25(2)32(38(48)42-22-29-18-11-12-20-41-29)43-39(49)36(51-23-26-13-5-3-6-14-26)34(46)35(47)37(52-24-27-15-7-4-8-16-27)40(50)44-33-30-19-10-9-17-28(30)21-31(33)45/h3-20,25,31-37,45-47H,21-24H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)/t31?,32-,33?,34+,35+,36+,37+/m0/s1
InChIKey
ILZIUKFKJYHHGR-MDIHAHGRSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.33154 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.33882 253.7
[M+Na]+ 733.32076 243.9
[M-H]- 709.32426 258.9
[M+NH4]+ 728.36536 246.8
[M+K]+ 749.29470 245.4
[M+H-H2O]+ 693.32880 242.4
[M+HCOO]- 755.32974 260.8
[M+CH3COO]- 769.34539 282.1
[M+Na-2H]- 731.30621 278.0
[M]+ 710.33099 251.8
[M]- 710.33209 251.8
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.