CID 171666153

Chebi:231627

Structural Information

Molecular Formula
C27H37NO11
SMILES
COC1=C(C=C2[C@@H](NCCC2=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)OC
InChI
InChI=1S/C27H37NO11/c1-5-14-16(9-18-15-10-20(35-3)19(34-2)8-13(15)6-7-28-18)17(25(33)36-4)12-37-26(14)39-27-24(32)23(31)22(30)21(11-29)38-27/h5,8,10,12,14,16,18,21-24,26-32H,1,6-7,9,11H2,2-4H3/t14-,16+,18+,21-,22-,23+,24-,26+,27+/m1/s1
InChIKey
YRJVFYFTCSOXLY-KPRZXNSKSA-N
Compound name
methyl (2S,3R,4S)-4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-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

551.23663 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.24391 231.6
[M+Na]+ 574.22585 232.5
[M-H]- 550.22935 234.2
[M+NH4]+ 569.27045 229.3
[M+K]+ 590.19979 233.0
[M+H-H2O]+ 534.23389 221.2
[M+HCOO]- 596.23483 232.2
[M+CH3COO]- 610.25048 248.3
[M+Na-2H]- 572.21130 224.9
[M]+ 551.23608 232.3
[M]- 551.23718 232.3
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.