CID 11954213

(6r)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one

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]+ 347.112536 172.3
[M+Na]+ 369.094478 181.9
[M-H]- 345.097984 175.5
[M+NH4]+ 364.139083 185.7
[M+K]+ 385.068418 179.2
[M+H-H2O]+ 329.102520 167.3
[M+HCOO]- 391.103461 187.6
[M+CH3COO]- 405.119111 209.9
[M+Na-2H]- 367.079926 169.9
[M]+ 346.10471142 174.7
[M]- 346.10580858 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.