CID 11278886

Neosolue-depd

Structural Information

Molecular Formula
C19H36O4
SMILES
CCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChI
InChI=1S/C19H36O4/c1-9-14(12-22-16(20)18(3,4)5)11-15(10-2)13-23-17(21)19(6,7)8/h14-15H,9-13H2,1-8H3
InChIKey
NEOSCXSMCDEQPS-UHFFFAOYSA-N
Compound name
[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

427
Patents

328.26135 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 183.8
[M+Na]+ 351.25057 186.6
[M-H]- 327.25407 183.0
[M+NH4]+ 346.29517 194.4
[M+K]+ 367.22451 186.9
[M+H-H2O]+ 311.25861 178.9
[M+HCOO]- 373.25955 195.9
[M+CH3COO]- 387.27520 213.6
[M+Na-2H]- 349.23602 181.7
[M]+ 328.26080 190.8
[M]- 328.26190 190.8
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

patents stripe