CID 45782752

Methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate

Structural Information

Molecular Formula

C₁₉H₂₄O₈

SMILES

CC1=CC(=C(C(=C1C(=O)OC)O)C)OC2=C(C(=O)C(C(C2O)(C)OC)O)C

InChI

InChI=1S/C19H24O8/c1-8-7-11(9(2)13(20)12(8)18(24)25-5)27-15-10(3)14(21)16(22)19(4,26-6)17(15)23/h7,16-17,20,22-23H,1-6H3

InChIKey

BXZJZDQDHHZIIB-UHFFFAOYSA-N

Compound name

methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 380.14713 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	381.154406	180.7
[M+Na]+	403.136348	189.9
[M-H]-	379.139854	184.8
[M+NH4]+	398.180953	193.7
[M+K]+	419.110288	188.9
[M+H-H2O]+	363.144390	175.1
[M+HCOO]-	425.145331	196.5
[M+CH3COO]-	439.160981	218.1
[M+Na-2H]-	401.121796	178.3
[M]+	380.14658142	186.9
[M]-	380.14767858	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe