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]+ 448.16020 198.0
[M+Na]+ 470.14214 200.4
[M-H]- 446.14564 198.0
[M+NH4]+ 465.18674 206.0
[M+K]+ 486.11608 199.2
[M+H-H2O]+ 430.15018 190.7
[M+HCOO]- 492.15112 194.5
[M+CH3COO]- 506.16677 202.4
[M+Na-2H]- 468.12759 197.7
[M]+ 447.15237 194.9
[M]- 447.15347 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.