CID 507404

(2r,3r,4r,5r)-3,4-dihydroxy-n-[(1s)-2-hydroxyindan-1-yl]-n'-(2-hydroxyindan-1-yl)-2,5-bis[[4-(2-thienyl)phenyl]methoxy]hexanediamide

Structural Information

Molecular Formula
C46H44N2O8S2
SMILES
C1C([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC3C(CC4=CC=CC=C34)O)OCC5=CC=C(C=C5)C6=CC=CS6)O)O)OCC7=CC=C(C=C7)C8=CC=CS8)O
InChI
InChI=1S/C46H44N2O8S2/c49-35-23-31-7-1-3-9-33(31)39(35)47-45(53)43(55-25-27-13-17-29(18-14-27)37-11-5-21-57-37)41(51)42(52)44(46(54)48-40-34-10-4-2-8-32(34)24-36(40)50)56-26-28-15-19-30(20-16-28)38-12-6-22-58-38/h1-22,35-36,39-44,49-52H,23-26H2,(H,47,53)(H,48,54)/t35?,36?,39-,40?,41+,42+,43+,44+/m0/s1
InChIKey
OACABPGSRNVRJX-LABQAIDUSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.2539 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.26118 259.1
[M+Na]+ 839.24312 254.3
[M-H]- 815.24662 273.8
[M+NH4]+ 834.28772 258.3
[M+K]+ 855.21706 255.7
[M+H-H2O]+ 799.25116 258.0
[M+HCOO]- 861.25210 262.8
[M+CH3COO]- 875.26775 260.4
[M+Na-2H]- 837.22857 287.8
[M]+ 816.25335 321.1
[M]- 816.25445 321.1
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.