CID 21721962

3-hydroxy-3-methyl-5-oxo-5-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

Structural Information

Molecular Formula
C30H34O17
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=O)C=C(OC3=C2OC)C4=CC(=C(C=C4)O)OC)O)OC)O)O)O)O
InChI
InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)44-11-17-21(36)23(38)24(39)29(46-17)47-28-26(42-3)22(37)20-14(32)8-15(45-25(20)27(28)43-4)12-5-6-13(31)16(7-12)41-2/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21-,23+,24-,29+,30?/m1/s1
InChIKey
LUQOLUANLDJUSM-RMRDBPHASA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.1796 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18688 243.7
[M+Na]+ 689.16882 247.8
[M-H]- 665.17232 242.4
[M+NH4]+ 684.21342 245.5
[M+K]+ 705.14276 239.1
[M+H-H2O]+ 649.17686 233.4
[M+HCOO]- 711.17780 247.3
[M+CH3COO]- 725.19345 269.4
[M+Na-2H]- 687.15427 265.9
[M]+ 666.17905 255.1
[M]- 666.18015 255.1
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.