CID 91666352

Formononetin 7-o-rutinoside

Structural Information

Molecular Formula
C28H32O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O
InChI
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
ZSCRYAYQFLBRDF-ZUTPBCDKSA-N
Compound name
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.18427 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19155 235.7
[M+Na]+ 599.17349 238.5
[M-H]- 575.17699 243.6
[M+NH4]+ 594.21809 231.6
[M+K]+ 615.14743 242.1
[M+H-H2O]+ 559.18153 223.8
[M+HCOO]- 621.18247 238.1
[M+CH3COO]- 635.19812 252.7
[M+Na-2H]- 597.15894 259.7
[M]+ 576.18372 239.0
[M]- 576.18482 239.0
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.