CID 10599

Methallenestril

Structural Information

Molecular Formula

C₁₈H₂₂O₃

SMILES

CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O

InChI

InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)

InChIKey

KHLJKRBMZVNZOC-UHFFFAOYSA-N

Compound name

3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 12
References: 443
Patents: 286.1569 Da
Monoisotopic Mass: 4.7
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]+	287.16418	168.0
[M+Na]+	309.14612	174.2
[M-H]-	285.14962	170.9
[M+NH4]+	304.19072	184.2
[M+K]+	325.12006	171.3
[M+H-H2O]+	269.15416	161.8
[M+HCOO]-	331.15510	185.0
[M+CH3COO]-	345.17075	202.9
[M+Na-2H]-	307.13157	171.2
[M]+	286.15635	170.7
[M]-	286.15745	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe