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 183.4
[M+Na]+ 385.12579 188.4
[M-H]- 361.12929 187.7
[M+NH4]+ 380.17039 193.1
[M+K]+ 401.09973 186.9
[M+H-H2O]+ 345.13383 175.5
[M+HCOO]- 407.13477 199.2
[M+CH3COO]- 421.15042 210.4
[M+Na-2H]- 383.11124 182.1
[M]+ 362.13602 186.5
[M]- 362.13712 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.