CID 15959272

N-[[(2r,3r,4r,5r)-1-butyl-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
C19H28N2O4
SMILES
CCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C19H28N2O4/c1-2-3-8-21-15(17(23)18(24)16(21)11-22)10-20-19(25)14-9-12-6-4-5-7-13(12)14/h4-7,14-18,22-24H,2-3,8-11H2,1H3,(H,20,25)/t14?,15-,16-,17-,18-/m1/s1
InChIKey
CXVFRYQHWSHMMT-BGOAJKNASA-N
Compound name
N-[[(2R,3R,4R,5R)-1-butyl-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

348.2049 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 186.3
[M+Na]+ 371.19412 188.7
[M-H]- 347.19762 187.8
[M+NH4]+ 366.23872 192.2
[M+K]+ 387.16806 187.5
[M+H-H2O]+ 331.20216 173.5
[M+HCOO]- 393.20310 199.5
[M+CH3COO]- 407.21875 214.2
[M+Na-2H]- 369.17957 182.7
[M]+ 348.20435 193.7
[M]- 348.20545 193.7
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.