CID 12303287

Citromitin

Structural Information

Molecular Formula
C21H24O8
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
InChI
InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3
InChIKey
LTRBUBSPQISFFL-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

404.14713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 191.6
[M+Na]+ 427.13635 200.7
[M-H]- 403.13985 200.7
[M+NH4]+ 422.18095 202.8
[M+K]+ 443.11029 201.5
[M+H-H2O]+ 387.14439 182.4
[M+HCOO]- 449.14533 210.8
[M+CH3COO]- 463.16098 227.8
[M+Na-2H]- 425.12180 193.1
[M]+ 404.14658 203.6
[M]- 404.14768 203.6
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