CID 9925917

Esp-31015

Structural Information

Molecular Formula

C₁₇H₃₄O₃

SMILES

CC(C)(CCCCC(=O)CCCCC(C)(C)CO)CO

InChI

InChI=1S/C17H34O3/c1-16(2,13-18)11-7-5-9-15(20)10-6-8-12-17(3,4)14-19/h18-19H,5-14H2,1-4H3

InChIKey

FGTDNJHSEFINNG-UHFFFAOYSA-N

Compound name

1,13-dihydroxy-2,2,12,12-tetramethyltridecan-7-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 291
Patents: 286.2508 Da
Monoisotopic Mass: 3.3
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]+	287.25808	177.0
[M+Na]+	309.24002	179.7
[M-H]-	285.24352	173.1
[M+NH4]+	304.28462	191.7
[M+K]+	325.21396	177.1
[M+H-H2O]+	269.24806	172.2
[M+HCOO]-	331.24900	191.0
[M+CH3COO]-	345.26465	201.7
[M+Na-2H]-	307.22547	177.9
[M]+	286.25025	180.7
[M]-	286.25135	180.7

Literature stripe

literature stripe

Patent stripe

patents stripe