CID 78784

2-oxocyclohexane-1,1,3,3-tetrapropionic acid

Structural Information

Molecular Formula
C18H26O9
SMILES
C1CC(C(=O)C(C1)(CCC(=O)O)CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C18H26O9/c19-12(20)2-8-17(9-3-13(21)22)6-1-7-18(16(17)27,10-4-14(23)24)11-5-15(25)26/h1-11H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
CIVMSMDSVPVXSU-UHFFFAOYSA-N
Compound name
3-[1,3,3-tris(2-carboxyethyl)-2-oxocyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

425
Patents

386.15768 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16496 184.3
[M+Na]+ 409.14690 186.2
[M-H]- 385.15040 180.6
[M+NH4]+ 404.19150 196.0
[M+K]+ 425.12084 185.2
[M+H-H2O]+ 369.15494 180.8
[M+HCOO]- 431.15588 194.0
[M+CH3COO]- 445.17153 210.6
[M+Na-2H]- 407.13235 181.5
[M]+ 386.15713 184.7
[M]- 386.15823 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe