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]+ 669.202526 247.4
[M+Na]+ 691.184468 251.2
[M-H]- 667.187974 243.3
[M+NH4]+ 686.229073 248.7
[M+K]+ 707.158408 246.3
[M+H-H2O]+ 651.192510 240.7
[M+HCOO]- 713.193451 250.4
[M+CH3COO]- 727.209101 254.2
[M+Na-2H]- 689.169916 270.7
[M]+ 668.19470142 256.1
[M]- 668.19579858 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.