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]+ 669.20253 247.5
[M+Na]+ 691.18447 250.0
[M-H]- 667.18797 242.6
[M+NH4]+ 686.22907 248.2
[M+K]+ 707.15841 245.6
[M+H-H2O]+ 651.19251 240.8
[M+HCOO]- 713.19345 249.9
[M+CH3COO]- 727.20910 253.7
[M+Na-2H]- 689.16992 270.9
[M]+ 668.19470 253.3
[M]- 668.19580 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.