CID 101610589

(2s,3s,4s,5r,6s)-6-[[(4r,4ar,7s,7ar,12bs)-7-hydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H25NO9
SMILES
C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H25NO9/c24-11-3-2-9-10-7-8-1-4-12(17-13(8)22(9,5-6-23-10)19(11)31-17)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h1-4,9-11,14-16,18-19,21,23-27H,5-7H2,(H,28,29)/t9-,10+,11-,14-,15-,16+,18-,19-,21+,22-/m0/s1
InChIKey
AZRPPLMNKUSBGC-DYMQYMLXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

447.15292 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.160196 198.0
[M+Na]+ 470.142138 200.4
[M-H]- 446.145644 198.0
[M+NH4]+ 465.186743 206.0
[M+K]+ 486.116078 199.2
[M+H-H2O]+ 430.150180 190.7
[M+HCOO]- 492.151121 194.5
[M+CH3COO]- 506.166771 202.4
[M+Na-2H]- 468.127586 197.7
[M]+ 447.15237142 194.9
[M]- 447.15346858 194.9
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.