CID 15959274

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

Structural Information

Molecular Formula
C21H32N2O4
SMILES
CCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C21H32N2O4/c1-2-3-4-7-10-23-17(19(25)20(26)18(23)13-24)12-22-21(27)16-11-14-8-5-6-9-15(14)16/h5-6,8-9,16-20,24-26H,2-4,7,10-13H2,1H3,(H,22,27)/t16?,17-,18-,19-,20-/m1/s1
InChIKey
HHCSKPUOXAXOFM-VYSFZAHKSA-N
Compound name
N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-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

376.2362 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.24348 195.2
[M+Na]+ 399.22542 196.7
[M-H]- 375.22892 196.3
[M+NH4]+ 394.27002 200.0
[M+K]+ 415.19936 195.1
[M+H-H2O]+ 359.23346 182.0
[M+HCOO]- 421.23440 207.7
[M+CH3COO]- 435.25005 219.9
[M+Na-2H]- 397.21087 190.6
[M]+ 376.23565 203.3
[M]- 376.23675 203.3
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

No patent data available for this compound.