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]+ 287.258076 177.5
[M+Na]+ 309.240018 179.9
[M-H]- 285.243524 174.9
[M+NH4]+ 304.284623 192.8
[M+K]+ 325.213958 178.6
[M+H-H2O]+ 269.248060 172.0
[M+HCOO]- 331.249001 192.6
[M+CH3COO]- 345.264651 204.8
[M+Na-2H]- 307.225466 175.4
[M]+ 286.25025142 182.3
[M]- 286.25134858 182.3
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.