CID 9852585

Monoxerutin

Structural Information

Molecular Formula
C29H34O17
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=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
InChIKey
MBHXKZDTQCSVPM-BDAFLREQSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-[(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
4
Annotation Hits

20
References

810
Patents

654.1796 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 243.2
[M+Na]+ 677.16882 246.9
[M-H]- 653.17232 238.9
[M+NH4]+ 672.21342 244.6
[M+K]+ 693.14276 242.9
[M+H-H2O]+ 637.17686 236.6
[M+HCOO]- 699.17780 246.3
[M+CH3COO]- 713.19345 250.2
[M+Na-2H]- 675.15427 266.6
[M]+ 654.17905 251.8
[M]- 654.18015 251.8
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

patents stripe