CID 44258015

Isorhamnetin 3-sophoroside

Structural Information

Molecular Formula
C28H32O17
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15?,16?,18-,19-,21?,22?,23-,26?,27+,28+/m1/s1
InChIKey
JWCIGPTUZBZFDW-MMJUEZNNSA-N
Compound name
3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

640.16394 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.171216 240.5
[M+Na]+ 663.153158 244.2
[M-H]- 639.156664 236.2
[M+NH4]+ 658.197763 241.9
[M+K]+ 679.127098 240.3
[M+H-H2O]+ 623.161200 234.0
[M+HCOO]- 685.162141 243.7
[M+CH3COO]- 699.177791 247.6
[M+Na-2H]- 661.138606 263.8
[M]+ 640.16339142 249.0
[M]- 640.16448858 249.0
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.