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
5
Annotation Hits

12
References

433
Patents

286.1569 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.4
[M+Na]+ 309.14612 179.4
[M+NH4]+ 304.19072 174.8
[M+K]+ 325.12006 173.8
[M-H]- 285.14962 168.6
[M+Na-2H]- 307.13157 172.3
[M]+ 286.15635 169.5
[M]- 286.15745 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe