CID 46173941

Schembl16224898

Structural Information

Molecular Formula

C₁₈H₂₄O₄

SMILES

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

InChI

InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-14-10-15(18(20)21)11-16(22-4)17(14)19/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)/b13-8+

InChIKey

HKFHKFTYNQVIHQ-MDWZMJQESA-N

Compound name

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.16745 Da
Monoisotopic Mass: 4.8
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]+	305.174726	173.2
[M+Na]+	327.156668	178.7
[M-H]-	303.160174	173.7
[M+NH4]+	322.201273	187.2
[M+K]+	343.130608	174.9
[M+H-H2O]+	287.164710	167.0
[M+HCOO]-	349.165651	190.2
[M+CH3COO]-	363.181301	203.9
[M+Na-2H]-	325.142116	170.0
[M]+	304.16690142	175.4
[M]-	304.16799858	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe