CID 135398012

Chebi:142466

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

C/C/1=C\[C@H]([C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O)O

InChI

InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/b9-5+,10-8+/t12-,13-,14-/m1/s1

InChIKey

QSQCRXKRLUTFEL-OURLZOILSA-N

Compound name

2-[(1R,2R,3E,7E,10R)-2,10-dihydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.1518 Da
Monoisotopic Mass: 1.1
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	160.1
[M+Na]+	289.141018	165.6
[M-H]-	265.144524	157.2
[M+NH4]+	284.185623	172.4
[M+K]+	305.114958	163.1
[M+H-H2O]+	249.149060	158.3
[M+HCOO]-	311.150001	174.1
[M+CH3COO]-	325.165651	189.7
[M+Na-2H]-	287.126466	156.6
[M]+	266.15125142	154.0
[M]-	266.15234858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.