CID 125309

Cyrtominetin

Structural Information

Molecular Formula
C17H16O6
SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O
InChI
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
InChIKey
AESMRHCYHARBLU-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

65
Patents

316.0947 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 170.7
[M+Na]+ 339.08392 180.5
[M-H]- 315.08742 175.3
[M+NH4]+ 334.12852 183.1
[M+K]+ 355.05786 177.3
[M+H-H2O]+ 299.09196 164.1
[M+HCOO]- 361.09290 185.0
[M+CH3COO]- 375.10855 203.0
[M+Na-2H]- 337.06937 172.1
[M]+ 316.09415 171.5
[M]- 316.09525 171.5
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