CID 102252771

Ligstroside-aglycone

Structural Information

Molecular Formula
C19H22O7
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O
InChI
InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1
InChIKey
ZJRZKUMVZLKDPM-HARHXEFRSA-N
Compound name
methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13657 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14385 183.9
[M+Na]+ 385.12579 193.8
[M+NH4]+ 380.17039 187.6
[M+K]+ 401.09973 190.2
[M-H]- 361.12929 185.2
[M+Na-2H]- 383.11124 185.8
[M]+ 362.13602 185.2
[M]- 362.13712 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.