CID 131752195

Spinacetin 3-rutinoside

Structural Information

Molecular Formula
C29H34O17
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3
InChIKey
GYMVARJSAYZGSZ-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[3,4,5-trihydroxy-6-[(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

654.1796 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 242.2
[M+Na]+ 677.16882 242.9
[M+NH4]+ 672.21342 242.2
[M+K]+ 693.14276 248.8
[M-H]- 653.17232 236.0
[M+Na-2H]- 675.15427 262.1
[M]+ 654.17905 240.4
[M]- 654.18015 240.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.