CID 53987586

Ns00116869

Structural Information

Molecular Formula
C23H29NO9
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](CC4)O
InChI
InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1
InChIKey
KCPRJVDBLLJBMF-QMGRMYLDSA-N
Compound name
(2S,3S,4S,5R)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-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

5
References

0
Patents

463.18423 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.19151 204.1
[M+Na]+ 486.17345 206.3
[M-H]- 462.17695 205.0
[M+NH4]+ 481.21805 212.3
[M+K]+ 502.14739 205.7
[M+H-H2O]+ 446.18149 196.8
[M+HCOO]- 508.18243 200.1
[M+CH3COO]- 522.19808 208.4
[M+Na-2H]- 484.15890 202.1
[M]+ 463.18368 201.8
[M]- 463.18478 201.8
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.