CID 10840796

2''-methoxy-(s)-oleuropein

Structural Information

Molecular Formula
C26H34O14
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H](C3=CC(=C(C=C3)O)O)OC
InChI
InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+/t14-,18+,19+,21+,22-,23+,25-,26-/m0/s1
InChIKey
YZPLQRBBARLPFK-RUICJLPMSA-N
Compound name
methyl (4S,5E,6S)-4-[2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

570.1949 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.20218 227.2
[M+Na]+ 593.18412 226.8
[M-H]- 569.18762 229.4
[M+NH4]+ 588.22872 223.6
[M+K]+ 609.15806 230.6
[M+H-H2O]+ 553.19216 217.5
[M+HCOO]- 615.19310 230.3
[M+CH3COO]- 629.20875 248.4
[M+Na-2H]- 591.16957 254.8
[M]+ 570.19435 231.3
[M]- 570.19545 231.3
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.