CID 102273906

2,6-dimethoxy-4-[7-methoxy-3,5-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-ylidene]cyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C30H36O17
SMILES
COC1=CC2=C(C=C(C(=C3C=C(C(=O)C(=C3)OC)OC)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C30H36O17/c1-40-12-6-14-13(15(7-12)44-29-26(38)24(36)22(34)19(9-31)46-29)8-18(45-30-27(39)25(37)23(35)20(10-32)47-30)28(43-14)11-4-16(41-2)21(33)17(5-11)42-3/h4-8,19-20,22-27,29-32,34-39H,9-10H2,1-3H3/t19-,20-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey
TVLYGBFZDPPZFR-PWZIMACXSA-N
Compound name
2,6-dimethoxy-4-[7-methoxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-ylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.19525 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.202526 247.5
[M+Na]+ 691.184468 250.0
[M-H]- 667.187974 242.6
[M+NH4]+ 686.229073 248.2
[M+K]+ 707.158408 245.6
[M+H-H2O]+ 651.192510 240.8
[M+HCOO]- 713.193451 249.9
[M+CH3COO]- 727.209101 253.7
[M+Na-2H]- 689.169916 270.9
[M]+ 668.19470142 253.3
[M]- 668.19579858 253.3
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.