CID 15959273

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

Structural Information

Molecular Formula
C20H30N2O4
SMILES
CCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C20H30N2O4/c1-2-3-6-9-22-16(18(24)19(25)17(22)12-23)11-21-20(26)15-10-13-7-4-5-8-14(13)15/h4-5,7-8,15-19,23-25H,2-3,6,9-12H2,1H3,(H,21,26)/t15?,16-,17-,18-,19-/m1/s1
InChIKey
LKIQCRCQNFVFLC-CXOVQGTPSA-N
Compound name
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-pentylpyrrolidin-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

362.22055 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.22783 190.7
[M+Na]+ 385.20977 192.7
[M-H]- 361.21327 192.0
[M+NH4]+ 380.25437 196.1
[M+K]+ 401.18371 191.3
[M+H-H2O]+ 345.21781 177.7
[M+HCOO]- 407.21875 203.6
[M+CH3COO]- 421.23440 217.0
[M+Na-2H]- 383.19522 186.6
[M]+ 362.22000 198.5
[M]- 362.22110 198.5
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.