CID 118753211

Chembl3526996

Structural Information

Molecular Formula
C30H34O18
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)OCC(=O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C30H34O18/c1-10-20(35)23(38)25(40)29(45-10)44-8-17-21(36)24(39)26(41)30(47-17)48-28-22(37)19-14(32)6-12(43-9-18(33)34)7-16(19)46-27(28)11-3-4-15(42-2)13(31)5-11/h3-7,10,17,20-21,23-26,29-32,35-36,38-41H,8-9H2,1-2H3,(H,33,34)/t10-,17+,20-,21+,23+,24-,25+,26+,29+,30-/m0/s1
InChIKey
NYHQDQXTJBKEIC-VJWBNASDSA-N
Compound name
2-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-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-7-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.1745 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.18178 247.0
[M+Na]+ 705.16372 248.0
[M+NH4]+ 700.20832 247.4
[M+K]+ 721.13766 253.5
[M-H]- 681.16722 241.3
[M+Na-2H]- 703.14917 267.8
[M]+ 682.17395 245.6
[M]- 682.17505 245.6
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.