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

284
Patents

286.2508 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.