CID 46926100

Curcumin 4'-o-beta-d-gentiobioside

Structural Information

Molecular Formula
C33H40O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C(/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)OC)\O)O
InChI
InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)37)3-7-18(35)13-19(36)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(49-33)15-46-32-30(42)28(40)26(38)24(14-34)48-32/h3-13,24-34,36-43H,14-15H2,1-2H3/b7-3+,8-4+,19-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKey
XHQUIPWPEMEENX-ZYMZWINESA-N
Compound name
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

692.2316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.238876 249.1
[M+Na]+ 715.220818 251.7
[M-H]- 691.224324 246.2
[M+NH4]+ 710.265423 250.0
[M+K]+ 731.194758 245.5
[M+H-H2O]+ 675.228860 237.5
[M+HCOO]- 737.229801 251.7
[M+CH3COO]- 751.245451 255.4
[M+Na-2H]- 713.206266 272.9
[M]+ 692.23105142 257.8
[M]- 692.23214858 257.8
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

patents stripe