CID 10071564

Digicitrin

Structural Information

Molecular Formula
C21H22O10
SMILES
COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
InChI
InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3
InChIKey
GIEYELPGDHOPHM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

434.1213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 196.2
[M+Na]+ 457.11052 207.0
[M-H]- 433.11402 203.9
[M+NH4]+ 452.15512 205.0
[M+K]+ 473.08446 208.2
[M+H-H2O]+ 417.11856 186.9
[M+HCOO]- 479.11950 215.1
[M+CH3COO]- 493.13515 230.6
[M+Na-2H]- 455.09597 197.5
[M]+ 434.12075 210.9
[M]- 434.12185 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe