CID 53477097

Ghesperidin

Structural Information

Molecular Formula
C34H44O20
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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C34H44O20/c1-11-23(39)25(41)28(44)32(49-11)48-10-21-31(54-34-29(45)26(42)24(40)20(9-35)52-34)27(43)30(46)33(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11-,18-,20+,21+,23-,24+,25+,26-,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
IMMBLRJLSYJQIZ-RBWYFKFWSA-N
Compound name
(2S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

519
Patents

772.2426 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.24988 263.5
[M+Na]+ 795.23182 265.5
[M-H]- 771.23532 258.7
[M+NH4]+ 790.27642 264.3
[M+K]+ 811.20576 263.3
[M+H-H2O]+ 755.23986 260.2
[M+HCOO]- 817.24080 265.7
[M+CH3COO]- 831.25645 269.1
[M+Na-2H]- 793.21727 289.5
[M]+ 772.24205 269.7
[M]- 772.24315 269.7
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

patents stripe