CID 102058823

Ns00066339

Structural Information

Molecular Formula
C19H28O8
SMILES
C1CCC(C(C1)C(=O)O)C(=O)OCCCOC(=O)C2CCCCC2C(=O)O
InChI
InChI=1S/C19H28O8/c20-16(21)12-6-1-3-8-14(12)18(24)26-10-5-11-27-19(25)15-9-4-2-7-13(15)17(22)23/h12-15H,1-11H2,(H,20,21)(H,22,23)
InChIKey
PTSZLVQNKQMQQE-UHFFFAOYSA-N
Compound name
2-[3-(2-carboxycyclohexanecarbonyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.1784 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.185676 187.1
[M+Na]+ 407.167618 185.6
[M-H]- 383.171124 188.1
[M+NH4]+ 402.212223 195.7
[M+K]+ 423.141558 185.2
[M+H-H2O]+ 367.175660 179.6
[M+HCOO]- 429.176601 196.3
[M+CH3COO]- 443.192251 213.3
[M+Na-2H]- 405.153066 180.8
[M]+ 384.17785142 182.8
[M]- 384.17894858 182.8
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