CID 166451882

3'-dehydroisovitexin

Structural Information

Molecular Formula
C21H18O10
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H18O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,20-23,25-27,29H,7H2/t14-,17-,20-,21+/m1/s1
InChIKey
GZICSZPUJIGKAM-NVGWVTIJSA-N
Compound name
6-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.09 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.097276 198.0
[M+Na]+ 453.079218 205.8
[M-H]- 429.082724 203.8
[M+NH4]+ 448.123823 202.1
[M+K]+ 469.053158 204.8
[M+H-H2O]+ 413.087260 189.0
[M+HCOO]- 475.088201 207.1
[M+CH3COO]- 489.103851 222.0
[M+Na-2H]- 451.064666 197.7
[M]+ 430.08945142 199.4
[M]- 430.09054858 199.4
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.