CID 5489501

Caryatin

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O
InChI
InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3
InChIKey
AOFQCVDYMNHCKD-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

29
Patents

330.07394 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 171.1
[M+Na]+ 353.06316 182.0
[M-H]- 329.06666 177.4
[M+NH4]+ 348.10776 183.3
[M+K]+ 369.03710 180.1
[M+H-H2O]+ 313.07120 163.4
[M+HCOO]- 375.07214 189.9
[M+CH3COO]- 389.08779 205.3
[M+Na-2H]- 351.04861 175.5
[M]+ 330.07339 177.4
[M]- 330.07449 177.4
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