CID 95347

25800-63-9

Structural Information

Molecular Formula

C₂₀H₃₄O₂

SMILES

CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)C(=O)O)C

InChI

InChI=1S/C20H34O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-17H,5-12H2,1-4H3,(H,21,22)

InChIKey

YPGLTKHJEQHKSS-UHFFFAOYSA-N

Compound name

1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 306.2559 Da
Monoisotopic Mass: 6.6
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]+	307.263176	178.1
[M+Na]+	329.245118	180.3
[M-H]-	305.248624	179.5
[M+NH4]+	324.289723	197.9
[M+K]+	345.219058	176.7
[M+H-H2O]+	289.253160	172.2
[M+HCOO]-	351.254101	184.9
[M+CH3COO]-	365.269751	207.4
[M+Na-2H]-	327.230566	176.8
[M]+	306.25535142	169.9
[M]-	306.25644858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.