CID 15959275

N-[[(2r,3r,4r,5r)-1-heptyl-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
C22H34N2O4
SMILES
CCCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C22H34N2O4/c1-2-3-4-5-8-11-24-18(20(26)21(27)19(24)14-25)13-23-22(28)17-12-15-9-6-7-10-16(15)17/h6-7,9-10,17-21,25-27H,2-5,8,11-14H2,1H3,(H,23,28)/t17?,18-,19-,20-,21-/m1/s1
InChIKey
RCCMWXXKTFZOTA-WYEJVOPISA-N
Compound name
N-[[(2R,3R,4R,5R)-1-heptyl-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

390.25186 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.25914 199.6
[M+Na]+ 413.24108 200.7
[M-H]- 389.24458 200.5
[M+NH4]+ 408.28568 203.9
[M+K]+ 429.21502 198.9
[M+H-H2O]+ 373.24912 186.3
[M+HCOO]- 435.25006 211.8
[M+CH3COO]- 449.26571 222.7
[M+Na-2H]- 411.22653 194.5
[M]+ 390.25131 208.0
[M]- 390.25241 208.0
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.