CID 16663321

3-hydroxy-dodecanedioic acid

Structural Information

Molecular Formula
C12H22O5
SMILES
C(CCCCC(=O)O)CCCC(CC(=O)O)O
InChI
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)
InChIKey
FYVQCLGZFXHEGL-UHFFFAOYSA-N
Compound name
3-hydroxydodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

50
Patents

246.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.15401 160.4
[M+Na]+ 269.13595 163.5
[M-H]- 245.13945 155.4
[M+NH4]+ 264.18055 175.2
[M+K]+ 285.10989 161.7
[M+H-H2O]+ 229.14399 154.8
[M+HCOO]- 291.14493 176.2
[M+CH3COO]- 305.16058 188.4
[M+Na-2H]- 267.12140 159.0
[M]+ 246.14618 162.0
[M]- 246.14728 162.0
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