CID 506001

(2r,3r,5r)-2,5-dibenzyloxy-3-hydroxy-n'-[(1s)-1-hydroxyindan-2-yl]-n-[(1s,2r)-2-hydroxyindan-1-yl]hexanediamide

Structural Information

Molecular Formula
C38H40N2O7
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H](C[C@H](C(=O)NC3CC4=CC=CC=C4[C@@H]3O)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O
InChI
InChI=1S/C38H40N2O7/c41-31-20-27-16-7-9-17-28(27)34(31)40-38(45)36(47-23-25-13-5-2-6-14-25)32(42)21-33(46-22-24-11-3-1-4-12-24)37(44)39-30-19-26-15-8-10-18-29(26)35(30)43/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30?,31-,32-,33-,34+,35+,36-/m1/s1
InChIKey
YZZKROFKXMWACL-XFINOYLOSA-N
Compound name
(2R,3R,5R)-3-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.28357 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.29085 241.0
[M+Na]+ 659.27279 236.1
[M-H]- 635.27629 249.6
[M+NH4]+ 654.31739 242.4
[M+K]+ 675.24673 233.9
[M+H-H2O]+ 619.28083 231.8
[M+HCOO]- 681.28177 251.3
[M+CH3COO]- 695.29742 265.3
[M+Na-2H]- 657.25824 234.6
[M]+ 636.28302 239.3
[M]- 636.28412 239.3
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.