CID 90658019

Chebi:229556

Structural Information

Molecular Formula
C20H25NO6
SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O)C=C)O
InChI
InChI=1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/t12-,14+,16+,20-/m1/s1
InChIKey
KOBLTMOWUOJKTH-ZWBYBESUSA-N
Compound name
methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

375.16818 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17546 189.5
[M+Na]+ 398.15740 194.6
[M-H]- 374.16090 191.8
[M+NH4]+ 393.20200 197.9
[M+K]+ 414.13134 191.3
[M+H-H2O]+ 358.16544 181.1
[M+HCOO]- 420.16638 199.3
[M+CH3COO]- 434.18203 214.3
[M+Na-2H]- 396.14285 188.1
[M]+ 375.16763 188.4
[M]- 375.16873 188.4
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.