CID 131751170

Spinacetin 3-(2''-feruloylgentiobioside)

Structural Information

Molecular Formula
C39H42O21
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O)O)O)CO)O)O)O
InChI
InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
InChIKey
JPWBILVSQWPLAW-WEVVVXLNSA-N
Compound name
[2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

846.22186 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.22914 277.1
[M+Na]+ 869.21108 281.9
[M-H]- 845.21458 276.5
[M+NH4]+ 864.25568 279.5
[M+K]+ 885.18502 274.4
[M+H-H2O]+ 829.21912 270.3
[M+HCOO]- 891.22006 280.5
[M+CH3COO]- 905.23571 283.5
[M+Na-2H]- 867.19653 301.8
[M]+ 846.22131 290.7
[M]- 846.22241 290.7
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.