CID 101625339

88480-40-4

Structural Information

Molecular Formula
C24H31NO9
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1
InChIKey
WBVBRJPPWYRNPU-HSCJLHHPSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

477.1999 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.20718 207.8
[M+Na]+ 500.18912 209.8
[M-H]- 476.19262 209.7
[M+NH4]+ 495.23372 216.0
[M+K]+ 516.16306 209.7
[M+H-H2O]+ 460.19716 199.9
[M+HCOO]- 522.19810 204.9
[M+CH3COO]- 536.21375 212.2
[M+Na-2H]- 498.17457 205.6
[M]+ 477.19935 207.2
[M]- 477.20045 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.