CID 5104810

Dl-dihydrocallitrisin

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC1C2CC3C(=C)CCCC3(CC2OC1=O)C

InChI

InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3

InChIKey

YYJRTJYCOMIDIC-UHFFFAOYSA-N

Compound name

3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 8
Patents: 234.16199 Da
Monoisotopic Mass: 3.5
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	154.0
[M+Na]+	257.151208	160.7
[M-H]-	233.154714	159.0
[M+NH4]+	252.195813	176.7
[M+K]+	273.125148	157.7
[M+H-H2O]+	217.159250	149.3
[M+HCOO]-	279.160191	167.9
[M+CH3COO]-	293.175841	193.3
[M+Na-2H]-	255.136656	155.8
[M]+	234.16144142	149.4
[M]-	234.16253858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe