CID 407651

4-acetyl-4-methylheptanedioic acid

Structural Information

Molecular Formula
C10H16O5
SMILES
CC(=O)C(C)(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C10H16O5/c1-7(11)10(2,5-3-8(12)13)6-4-9(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
LYBQMKJABQTTFJ-UHFFFAOYSA-N
Compound name
4-acetyl-4-methylheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

57
Patents

216.09978 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 147.5
[M+Na]+ 239.088998 152.6
[M-H]- 215.092504 144.7
[M+NH4]+ 234.133603 164.3
[M+K]+ 255.062938 152.1
[M+H-H2O]+ 199.097040 143.1
[M+HCOO]- 261.097981 164.2
[M+CH3COO]- 275.113631 184.3
[M+Na-2H]- 237.074446 148.8
[M]+ 216.09923142 149.2
[M]- 216.10032858 149.2
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