CID 11288067

Enokipodin b

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CC1=CC(=O)C(=CC1=O)[C@]2(CCC(=O)C2(C)C)C

InChI

InChI=1S/C15H18O3/c1-9-7-12(17)10(8-11(9)16)15(4)6-5-13(18)14(15,2)3/h7-8H,5-6H2,1-4H3/t15-/m1/s1

InChIKey

FZLVOEBHJNRBTE-OAHLLOKOSA-N

Compound name

2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 246.1256 Da
Monoisotopic Mass: 1.8
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]+	247.132876	148.5
[M+Na]+	269.114818	159.0
[M-H]-	245.118324	156.4
[M+NH4]+	264.159423	172.5
[M+K]+	285.088758	156.0
[M+H-H2O]+	229.122860	144.8
[M+HCOO]-	291.123801	170.4
[M+CH3COO]-	305.139451	194.7
[M+Na-2H]-	267.100266	150.7
[M]+	246.12505142	149.6
[M]-	246.12614858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe