CID 556963

Saussurea lactone

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC1C2CCC(C(C2OC1=O)C(=C)C)(C)C=C

InChI

InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3

InChIKey

LMNJALUUIMXUQQ-UHFFFAOYSA-N

Compound name

6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 234.16199 Da
Monoisotopic Mass: 4.4
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]+	235.169266	153.4
[M+Na]+	257.151208	160.8
[M-H]-	233.154714	158.1
[M+NH4]+	252.195813	175.4
[M+K]+	273.125148	158.3
[M+H-H2O]+	217.159250	149.7
[M+HCOO]-	279.160191	169.7
[M+CH3COO]-	293.175841	195.0
[M+Na-2H]-	255.136656	153.8
[M]+	234.16144142	151.8
[M]-	234.16253858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe