CID 3069694

2,9-dimethyl-2,9-dipropyldecanedioic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCC(C)(CCCCCCC(C)(CCC)C(=O)O)C(=O)O
InChI
InChI=1S/C18H34O4/c1-5-11-17(3,15(19)20)13-9-7-8-10-14-18(4,12-6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKey
VAQOGBCLEIYWDM-UHFFFAOYSA-N
Compound name
2,9-dimethyl-2,9-dipropyldecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.2457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 182.0
[M+Na]+ 337.23492 184.3
[M-H]- 313.23842 178.0
[M+NH4]+ 332.27952 195.3
[M+K]+ 353.20886 181.9
[M+H-H2O]+ 297.24296 177.0
[M+HCOO]- 359.24390 195.2
[M+CH3COO]- 373.25955 206.5
[M+Na-2H]- 335.22037 181.5
[M]+ 314.24515 186.2
[M]- 314.24625 186.2
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.