CID 15959279

N-[[(2r,3r,4r,5r)-1-dodecyl-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
C27H44N2O4
SMILES
CCCCCCCCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23
InChI
InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-13-16-29-23(25(31)26(32)24(29)19-30)18-28-27(33)22-17-20-14-11-12-15-21(20)22/h11-12,14-15,22-26,30-32H,2-10,13,16-19H2,1H3,(H,28,33)/t22?,23-,24-,25-,26-/m1/s1
InChIKey
RAHYIMYEMCUFHQ-AEFITHRKSA-N
Compound name
N-[[(2R,3R,4R,5R)-1-dodecyl-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

460.3301 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.33738 221.5
[M+Na]+ 483.31932 220.2
[M-H]- 459.32282 221.3
[M+NH4]+ 478.36392 222.8
[M+K]+ 499.29326 217.5
[M+H-H2O]+ 443.32736 207.2
[M+HCOO]- 505.32830 231.8
[M+CH3COO]- 519.34395 236.9
[M+Na-2H]- 481.30477 213.8
[M]+ 460.32955 231.4
[M]- 460.33065 231.4
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.