CID 44145187

Einecs 300-173-5

Structural Information

Molecular Formula
C14H24O6
SMILES
C1CCC(C(C1)C(=O)O)C(=O)OCCC(CCO)CO
InChI
InChI=1S/C14H24O6/c15-7-5-10(9-16)6-8-20-14(19)12-4-2-1-3-11(12)13(17)18/h10-12,15-16H,1-9H2,(H,17,18)
InChIKey
QMAPLURXUAQAPQ-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-3-(hydroxymethyl)pentoxy]carbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1573 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.164576 168.0
[M+Na]+ 311.146518 169.3
[M-H]- 287.150024 165.7
[M+NH4]+ 306.191123 180.8
[M+K]+ 327.120458 167.9
[M+H-H2O]+ 271.154560 161.8
[M+HCOO]- 333.155501 180.6
[M+CH3COO]- 347.171151 194.1
[M+Na-2H]- 309.131966 165.1
[M]+ 288.15675142 165.5
[M]- 288.15784858 165.5
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

No patent data available for this compound.