CID 102273824

(2s,3s,4s,5r,6s)-6-[2-[3-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C28H28O19
SMILES
COC1=C(C(=CC(=C1)C2=CC(=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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C28H28O19/c1-42-13-2-7(3-14(16(13)31)45-28-22(37)18(33)20(35)24(47-28)26(40)41)11-6-10(30)15-9(29)4-8(5-12(15)44-11)43-27-21(36)17(32)19(34)23(46-27)25(38)39/h2-6,17-24,27-29,31-37H,1H3,(H,38,39)(H,40,41)/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1
InChIKey
CVQDTIXQCRHCMN-MUZNOBILSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.12978 244.6
[M+Na]+ 691.11172 247.1
[M-H]- 667.11522 242.4
[M+NH4]+ 686.15632 246.2
[M+K]+ 707.08566 242.8
[M+H-H2O]+ 651.11976 237.7
[M+HCOO]- 713.12070 247.9
[M+CH3COO]- 727.13635 251.7
[M+Na-2H]- 689.09717 268.6
[M]+ 668.12195 255.4
[M]- 668.12305 255.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.