CID 74976923

3-o-[b-d-xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-d-glucopyranosyl-(1->6)]-b-d-galactopyranoside]

Structural Information

Molecular Formula
C42H47O23
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1
InChIKey
MUQNMJSHMPEZCV-UHFFFAOYSA-O
Compound name
[6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.2508 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.258076 282.7
[M+Na]+ 942.240018 288.7
[M-H]- 918.243524 281.5
[M+NH4]+ 937.284623 286.4
[M+K]+ 958.213958 283.6
[M+H-H2O]+ 902.248060 279.6
[M+HCOO]- 964.249001 287.2
[M+CH3COO]- 978.264651 289.9
[M+Na-2H]- 940.225466 311.6
[M]+ 919.25025142 307.6
[M]- 919.25134858 307.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.