CID 3085637

2,2,4-trimethyl-1,3-pentanediol nonanoate

Structural Information

Molecular Formula
C17H34O3
SMILES
CCCCCCCCC(=O)OCC(C)(C)[C@@H](C(C)C)O
InChI
InChI=1S/C17H34O3/c1-6-7-8-9-10-11-12-15(18)20-13-17(4,5)16(19)14(2)3/h14,16,19H,6-13H2,1-5H3/t16-/m1/s1
InChIKey
OZXNLUBSZYHHRF-MRXNPFEDSA-N
Compound name
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2508 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.25808 175.0
[M+Na]+ 309.24002 181.1
[M+NH4]+ 304.28462 179.6
[M+K]+ 325.21396 177.1
[M-H]- 285.24352 171.6
[M+Na-2H]- 307.22547 174.1
[M]+ 286.25025 174.5
[M]- 286.25135 174.5
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.