CID 176472472

2-[2-(carboxymethyl)-2-hydroxy-1-methyl-5-prop-1-en-2-ylcyclohexyl]acetic acid

Structural Information

Molecular Formula
C14H22O5
SMILES
CC(=C)C1CCC(C(C1)(C)CC(=O)O)(CC(=O)O)O
InChI
InChI=1S/C14H22O5/c1-9(2)10-4-5-14(19,8-12(17)18)13(3,6-10)7-11(15)16/h10,19H,1,4-8H2,2-3H3,(H,15,16)(H,17,18)
InChIKey
CLQKWBSRNHTACI-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethyl)-2-hydroxy-1-methyl-5-prop-1-en-2-ylcyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.14673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.154006 160.9
[M+Na]+ 293.135948 165.5
[M-H]- 269.139454 159.7
[M+NH4]+ 288.180553 178.9
[M+K]+ 309.109888 163.6
[M+H-H2O]+ 253.143990 158.1
[M+HCOO]- 315.144931 173.4
[M+CH3COO]- 329.160581 192.3
[M+Na-2H]- 291.121396 160.3
[M]+ 270.14618142 157.7
[M]- 270.14727858 157.7
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.