CID 14033991

(r)-rutaretin 1'-(6''-sinapoylglucoside)

Structural Information

Molecular Formula
C31H34O14
SMILES
CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)O
InChI
InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+
InChIKey
IVHSSCUMYDHEGB-FNORWQNLSA-N
Compound name
[3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.1949 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.20218 244.5
[M+Na]+ 653.18412 248.6
[M-H]- 629.18762 242.9
[M+NH4]+ 648.22872 246.5
[M+K]+ 669.15806 245.7
[M+H-H2O]+ 613.19216 235.5
[M+HCOO]- 675.19310 248.2
[M+CH3COO]- 689.20875 263.1
[M+Na-2H]- 651.16957 262.2
[M]+ 630.19435 255.4
[M]- 630.19545 255.4
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.