CID 171666151

7-o-methyldeacetylisoipecoside

Structural Information

Molecular Formula
C26H35NO11
SMILES
COC1=C(C=C2CCN[C@H](C2=C1)C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O
InChI
InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-19(34-2)18(29)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1
InChIKey
LJWLPPYGYDAGSL-QIAPLWSDSA-N
Compound name
methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.221 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.22828 227.9
[M+Na]+ 560.21022 228.8
[M-H]- 536.21372 229.5
[M+NH4]+ 555.25482 225.6
[M+K]+ 576.18416 228.9
[M+H-H2O]+ 520.21826 217.9
[M+HCOO]- 582.21920 227.4
[M+CH3COO]- 596.23485 244.0
[M+Na-2H]- 558.19567 221.3
[M]+ 537.22045 226.7
[M]- 537.22155 226.7
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.