CID 170835695

N-deacetylipecoside aglycone

Structural Information

Molecular Formula
C19H23NO6
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O
InChI
InChI=1S/C19H23NO6/c1-3-11-13(14(18(23)25-2)9-26-19(11)24)7-15-12-8-17(22)16(21)6-10(12)4-5-20-15/h3,6,8-9,11,13,15,19-22,24H,1,4-5,7H2,2H3/t11-,13+,15-,19-/m1/s1
InChIKey
FITCZSHJHBKURR-WTZBSYPQSA-N
Compound name
methyl (2R,3R,4S)-4-[[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.15253 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15981 185.6
[M+Na]+ 384.14175 190.6
[M-H]- 360.14525 186.7
[M+NH4]+ 379.18635 193.8
[M+K]+ 400.11569 186.8
[M+H-H2O]+ 344.14979 177.6
[M+HCOO]- 406.15073 194.2
[M+CH3COO]- 420.16638 209.4
[M+Na-2H]- 382.12720 184.2
[M]+ 361.15198 182.4
[M]- 361.15308 182.4
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.