CID 3069697

2,11-diethyl-2,11-dimethyldodecanedioic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCC(C)(CCCCCCCCC(C)(CC)C(=O)O)C(=O)O
InChI
InChI=1S/C18H34O4/c1-5-17(3,15(19)20)13-11-9-7-8-10-12-14-18(4,6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKey
IWZAMHOGQRTLIT-UHFFFAOYSA-N
Compound name
2,11-diethyl-2,11-dimethyldodecanedioic 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]+ 315.252976 182.0
[M+Na]+ 337.234918 184.3
[M-H]- 313.238424 178.0
[M+NH4]+ 332.279523 195.3
[M+K]+ 353.208858 181.9
[M+H-H2O]+ 297.242960 177.0
[M+HCOO]- 359.243901 195.2
[M+CH3COO]- 373.259551 206.5
[M+Na-2H]- 335.220366 181.5
[M]+ 314.24515142 186.2
[M]- 314.24624858 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.