CID 11954213

(4r)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate

Structural Information

Molecular Formula
C18H18O7
SMILES
CC1=C(C(=C(C(=C1O)[C@]2(C=CC(=C(C2=O)C(=O)C)O)C)O)C(=O)C)O
InChI
InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1
InChIKey
AMFXPHNKTUIKLV-GOSISDBHSA-N
Compound name
(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10526 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11254 172.3
[M+Na]+ 369.09448 181.9
[M-H]- 345.09798 175.5
[M+NH4]+ 364.13908 185.7
[M+K]+ 385.06842 179.2
[M+H-H2O]+ 329.10252 167.3
[M+HCOO]- 391.10346 187.6
[M+CH3COO]- 405.11911 209.9
[M+Na-2H]- 367.07993 169.9
[M]+ 346.10471 174.7
[M]- 346.10581 174.7
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.