CID 15959276

N-[[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-1-octyl-pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

Structural Information

Molecular Formula
C23H36N2O4
SMILES
CCCCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-12-25-19(21(27)22(28)20(25)15-26)14-24-23(29)18-13-16-10-7-8-11-17(16)18/h7-8,10-11,18-22,26-28H,2-6,9,12-15H2,1H3,(H,24,29)/t18?,19-,20-,21-,22-/m1/s1
InChIKey
AZOLCYNSXARONH-SYYFSKBJSA-N
Compound name
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-octylpyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.26752 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.27480 204.1
[M+Na]+ 427.25674 204.6
[M-H]- 403.26024 204.7
[M+NH4]+ 422.30134 207.7
[M+K]+ 443.23068 202.6
[M+H-H2O]+ 387.26478 190.5
[M+HCOO]- 449.26572 215.8
[M+CH3COO]- 463.28137 225.6
[M+Na-2H]- 425.24219 198.4
[M]+ 404.26697 212.7
[M]- 404.26807 212.7
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

No patent data available for this compound.