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]+ 363.143846 183.4
[M+Na]+ 385.125788 188.4
[M-H]- 361.129294 187.7
[M+NH4]+ 380.170393 193.1
[M+K]+ 401.099728 186.9
[M+H-H2O]+ 345.133830 175.5
[M+HCOO]- 407.134771 199.2
[M+CH3COO]- 421.150421 210.4
[M+Na-2H]- 383.111236 182.1
[M]+ 362.13602142 186.5
[M]- 362.13711858 186.5
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.