CID 15959277

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

Structural Information

Molecular Formula
C24H38N2O4
SMILES
CCCCCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-13-26-20(22(28)23(29)21(26)16-27)15-25-24(30)19-14-17-11-8-9-12-18(17)19/h8-9,11-12,19-23,27-29H,2-7,10,13-16H2,1H3,(H,25,30)/t19?,20-,21-,22-,23-/m1/s1
InChIKey
DGMQREJDEJHYBF-CPHLRUSZSA-N
Compound name
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-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

418.28317 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.29045 208.4
[M+Na]+ 441.27239 208.6
[M-H]- 417.27589 208.9
[M+NH4]+ 436.31699 211.5
[M+K]+ 457.24633 206.4
[M+H-H2O]+ 401.28043 194.7
[M+HCOO]- 463.28137 219.9
[M+CH3COO]- 477.29702 228.4
[M+Na-2H]- 439.25784 202.3
[M]+ 418.28262 217.4
[M]- 418.28372 217.4
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.