CID 44151982

Isooctyl hydrogen glutarate

Structural Information

Molecular Formula
C13H24O4
SMILES
CC(C)CCCCCOC(=O)CCCC(=O)O
InChI
InChI=1S/C13H24O4/c1-11(2)7-4-3-5-10-17-13(16)9-6-8-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKey
CTXSTFRGAWSIFV-UHFFFAOYSA-N
Compound name
5-(6-methylheptoxy)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

244.16747 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.174746 161.5
[M+Na]+ 267.156688 165.3
[M-H]- 243.160194 159.3
[M+NH4]+ 262.201293 178.1
[M+K]+ 283.130628 164.5
[M+H-H2O]+ 227.164730 155.8
[M+HCOO]- 289.165671 179.9
[M+CH3COO]- 303.181321 193.6
[M+Na-2H]- 265.142136 160.7
[M]+ 244.16692142 166.0
[M]- 244.16801858 166.0
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