CID 11184361

Hostmaniane

Structural Information

Molecular Formula

C₁₃H₁₈O₅

SMILES

CC(C)(C(CC1=C(C=CC(=C1)C(=O)OC)O)O)O

InChI

InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3

InChIKey

ABFHVQPVDSMGNR-UHFFFAOYSA-N

Compound name

methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 254.11542 Da
Monoisotopic Mass: 1.0
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]+	255.12270	156.6
[M+Na]+	277.10464	162.7
[M-H]-	253.10814	156.4
[M+NH4]+	272.14924	171.8
[M+K]+	293.07858	161.1
[M+H-H2O]+	237.11268	151.5
[M+HCOO]-	299.11362	173.0
[M+CH3COO]-	313.12927	189.2
[M+Na-2H]-	275.09009	158.4
[M]+	254.11487	157.9
[M]-	254.11597	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe