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
2
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 203.3
[M+Na]+ 484.15780 205.9
[M-H]- 460.16130 202.8
[M+NH4]+ 479.20240 212.6
[M+K]+ 500.13174 204.2
[M+H-H2O]+ 444.16584 196.2
[M+HCOO]- 506.16678 198.0
[M+CH3COO]- 520.18243 207.2
[M+Na-2H]- 482.14325 203.0
[M]+ 461.16803 199.0
[M]- 461.16913 199.0
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.