CID 111415

68901-21-3

Structural Information

Molecular Formula
C21H30O10
SMILES
CC(COC(=O)C1CCCCC1C(=O)O)(COC(=O)C2CCCCC2C(=O)O)C(=O)O
InChI
InChI=1S/C21H30O10/c1-21(20(28)29,10-30-18(26)14-8-4-2-6-12(14)16(22)23)11-31-19(27)15-9-5-3-7-13(15)17(24)25/h12-15H,2-11H2,1H3,(H,22,23)(H,24,25)(H,28,29)
InChIKey
XUOHMOHDURPJMM-UHFFFAOYSA-N
Compound name
2-[2-carboxy-3-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1839 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19118 194.2
[M+Na]+ 465.17312 191.4
[M-H]- 441.17662 193.7
[M+NH4]+ 460.21772 199.5
[M+K]+ 481.14706 192.4
[M+H-H2O]+ 425.18116 187.7
[M+HCOO]- 487.18210 199.4
[M+CH3COO]- 501.19775 222.6
[M+Na-2H]- 463.15857 188.1
[M]+ 442.18335 190.2
[M]- 442.18445 190.2
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.