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
3
Annotation Hits

2
References

286
Patents

286.2508 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.258076 177.0
[M+Na]+ 309.240018 179.7
[M-H]- 285.243524 173.1
[M+NH4]+ 304.284623 191.7
[M+K]+ 325.213958 177.1
[M+H-H2O]+ 269.248060 172.2
[M+HCOO]- 331.249001 191.0
[M+CH3COO]- 345.264651 201.7
[M+Na-2H]- 307.225466 177.9
[M]+ 286.25025142 180.7
[M]- 286.25134858 180.7
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