CID 131751360

3-o-[4-hydroxy-3-methoxy-e-cinnamoyl-(->4)-a-l-rhamnopyranosyl-(1->6)-b-d-glucopyranoside], 5-o-b-d-glucopyranoside

Structural Information

Molecular Formula
C43H49O22
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC
InChI
InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1
InChIKey
DLPFHSHPTWWBRJ-UHFFFAOYSA-O
Compound name
[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]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

917.27155 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.27883 284.2
[M+Na]+ 940.26077 290.5
[M-H]- 916.26427 283.0
[M+NH4]+ 935.30537 288.0
[M+K]+ 956.23471 284.8
[M+H-H2O]+ 900.26881 280.9
[M+HCOO]- 962.26975 288.8
[M+CH3COO]- 976.28540 291.5
[M+Na-2H]- 938.24622 313.4
[M]+ 917.27100 310.2
[M]- 917.27210 310.2
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.