CID 154700021

Ns00117734

Structural Information

Molecular Formula
C30H28O13
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)OC)OCC5=CC=CC=C5
InChI
InChI=1S/C30H28O13/c1-38-18-9-8-15(10-19(18)40-13-14-6-4-3-5-7-14)26-27(39-2)22(32)21-17(31)11-16(12-20(21)42-26)41-30-25(35)23(33)24(34)28(43-30)29(36)37/h3-12,23-25,28,30-31,33-35H,13H2,1-2H3,(H,36,37)/t23-,24-,25+,28-,30+/m0/s1
InChIKey
VKLOPIOKVYIWJA-IRODMLLSSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(4-methoxy-3-phenylmethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.16028 236.5
[M+Na]+ 619.14222 240.1
[M-H]- 595.14572 245.4
[M+NH4]+ 614.18682 233.0
[M+K]+ 635.11616 243.4
[M+H-H2O]+ 579.15026 223.6
[M+HCOO]- 641.15120 243.9
[M+CH3COO]- 655.16685 256.4
[M+Na-2H]- 617.12767 233.6
[M]+ 596.15245 243.2
[M]- 596.15355 243.2
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.