CID 118753210

Chembl3526995

Structural Information

Molecular Formula
C30H36O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C30H36O17/c1-11-20(34)23(37)25(39)29(44-11)43-10-18-21(35)24(38)26(40)30(46-18)47-28-22(36)19-15(33)8-13(42-6-5-31)9-17(19)45-27(28)12-3-4-16(41-2)14(32)7-12/h3-4,7-9,11,18,20-21,23-26,29-35,37-40H,5-6,10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,26+,29+,30-/m0/s1
InChIKey
DDJWGUBUBAQMLH-YYWMDQEHSA-N
Compound name
5-hydroxy-7-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.19525 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.20253 247.4
[M+Na]+ 691.18447 251.2
[M-H]- 667.18797 243.3
[M+NH4]+ 686.22907 248.7
[M+K]+ 707.15841 246.3
[M+H-H2O]+ 651.19251 240.7
[M+HCOO]- 713.19345 250.4
[M+CH3COO]- 727.20910 254.2
[M+Na-2H]- 689.16992 270.7
[M]+ 668.19470 256.1
[M]- 668.19580 256.1
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.