CID 10322049

Ns00116514

Structural Information

Molecular Formula
C23H27NO9
SMILES
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)CCN3)O
InChI
InChI=1S/C23H27NO9/c1-9-4-5-23(30)12-8-10-2-3-11(17-13(10)22(23,6-7-24-12)19(9)32-17)31-21-16(27)14(25)15(26)18(33-21)20(28)29/h2-3,12,14-16,18-19,21,24-27,30H,1,4-8H2,(H,28,29)/t12-,14+,15+,16-,18+,19+,21-,22+,23-/m1/s1
InChIKey
DKWNNQJPZBNSJW-WUDROUKASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aS,12bS)-4a-hydroxy-7-methylidene-1,2,3,4,5,6,7a,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
1
Annotation Hits

0
References

0
Patents

461.16858 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17586 202.7
[M+Na]+ 484.15780 208.7
[M+NH4]+ 479.20240 209.4
[M+K]+ 500.13174 205.5
[M-H]- 460.16130 203.5
[M+Na-2H]- 482.14325 198.2
[M]+ 461.16803 203.4
[M]- 461.16913 203.4
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.