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]+ 431.09728 198.0
[M+Na]+ 453.07922 205.8
[M-H]- 429.08272 203.8
[M+NH4]+ 448.12382 202.1
[M+K]+ 469.05316 204.8
[M+H-H2O]+ 413.08726 189.0
[M+HCOO]- 475.08820 207.1
[M+CH3COO]- 489.10385 222.0
[M+Na-2H]- 451.06467 197.7
[M]+ 430.08945 199.4
[M]- 430.09055 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.