CID 13877171

Sydonic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

CC(C)CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O

InChI

InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)

InChIKey

VZXPWVDKXCYHSI-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 266.1518 Da
Monoisotopic Mass: 3.6
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]+	267.159076	162.8
[M+Na]+	289.141018	168.2
[M-H]-	265.144524	162.2
[M+NH4]+	284.185623	177.5
[M+K]+	305.114958	165.4
[M+H-H2O]+	249.149060	157.6
[M+HCOO]-	311.150001	178.3
[M+CH3COO]-	325.165651	193.6
[M+Na-2H]-	287.126466	163.5
[M]+	266.15125142	163.4
[M]-	266.15234858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe