CID 131751760

3-o-[b-d-glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-d-glucopyranoside](e-), 5-o-b-d-glucopyranoside

Structural Information

Molecular Formula
C42H47O22
SMILES
C1=CC(=CC=C1/C=C/C(=O)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)OC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1
InChIKey
ABHFLYVGOLPRKB-UHFFFAOYSA-O
Compound name
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

903.2559 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.26318 280.0
[M+Na]+ 926.24512 285.9
[M-H]- 902.24862 278.4
[M+NH4]+ 921.28972 283.6
[M+K]+ 942.21906 281.3
[M+H-H2O]+ 886.25316 276.2
[M+HCOO]- 948.25410 284.4
[M+CH3COO]- 962.26975 287.2
[M+Na-2H]- 924.23057 308.7
[M]+ 903.25535 305.2
[M]- 903.25645 305.2
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.