CID 486813

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

Structural Information

Molecular Formula
C30H34N2O7
SMILES
CNC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@@H](CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C30H34N2O7/c1-31-29(36)27(38-17-19-10-4-2-5-11-19)25(34)26(35)28(39-18-20-12-6-3-7-13-20)30(37)32-24-22-15-9-8-14-21(22)16-23(24)33/h2-15,23-28,33-35H,16-18H2,1H3,(H,31,36)(H,32,37)/t23-,24+,25-,26-,27-,28-/m1/s1
InChIKey
UHGHZNDYFZIOSF-QVPFTJSCSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-methyl-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2366 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.24388 223.1
[M+Na]+ 557.22582 219.4
[M-H]- 533.22932 227.7
[M+NH4]+ 552.27042 226.2
[M+K]+ 573.19976 218.1
[M+H-H2O]+ 517.23386 213.6
[M+HCOO]- 579.23480 235.2
[M+CH3COO]- 593.25045 246.9
[M+Na-2H]- 555.21127 218.2
[M]+ 534.23605 221.7
[M]- 534.23715 221.7
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.