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]+ 597.160276 236.5
[M+Na]+ 619.142218 240.1
[M-H]- 595.145724 245.4
[M+NH4]+ 614.186823 233.0
[M+K]+ 635.116158 243.4
[M+H-H2O]+ 579.150260 223.6
[M+HCOO]- 641.151201 243.9
[M+CH3COO]- 655.166851 256.4
[M+Na-2H]- 617.127666 233.6
[M]+ 596.15245142 243.2
[M]- 596.15354858 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.