CID 444974

2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]

Structural Information

Molecular Formula
C38H40N2O7
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H](C[C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O
InChI
InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
InChIKey
AHAVBKNGKPWROK-UMFPTGFGSA-N
Compound name
(2R,3R,5R)-3-hydroxy-N,N'-bis[(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

4
References

27
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

literature stripe

Patent stripe

patents stripe