CID 102158563

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C28H30O17
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14-,16-,18+,19+,21+,22-,23-,25+,27-,28-/m1/s1
InChIKey
FBOLUQCMQZDDDO-ZFUZCUQGSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1483 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.15558 241.5
[M+Na]+ 661.13752 244.6
[M-H]- 637.14102 238.0
[M+NH4]+ 656.18212 242.9
[M+K]+ 677.11146 240.3
[M+H-H2O]+ 621.14556 234.1
[M+HCOO]- 683.14650 244.7
[M+CH3COO]- 697.16215 248.6
[M+Na-2H]- 659.12297 264.7
[M]+ 638.14775 251.6
[M]- 638.14885 251.6
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.