CID 3678270

Artemin

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

CC1C2CCC3(C(CCC(=C)C3(C2OC1=O)O)O)C

InChI

InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3

InChIKey

CJLHTKGWEUGORV-UHFFFAOYSA-N

Compound name

6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 4034
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	159.4
[M+Na]+	289.141018	167.1
[M-H]-	265.144524	162.3
[M+NH4]+	284.185623	181.6
[M+K]+	305.114958	163.7
[M+H-H2O]+	249.149060	156.2
[M+HCOO]-	311.150001	170.5
[M+CH3COO]-	325.165651	194.0
[M+Na-2H]-	287.126466	161.8
[M]+	266.15125142	155.2
[M]-	266.15234858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe