CID 44669178

885269-54-5

Structural Information

Molecular Formula
C17H25NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)NC2(CCCCC2)C(=O)O)C)C
InChI
InChI=1S/C17H25NO4S/c1-11-10-12(2)14(4)15(13(11)3)23(21,22)18-17(16(19)20)8-6-5-7-9-17/h10,18H,5-9H2,1-4H3,(H,19,20)
InChIKey
AUJXKRTUDQFEGI-UHFFFAOYSA-N
Compound name
1-[(2,3,5,6-tetramethylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.15042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15770 175.7
[M+Na]+ 362.13964 181.3
[M-H]- 338.14314 180.5
[M+NH4]+ 357.18424 190.7
[M+K]+ 378.11358 177.7
[M+H-H2O]+ 322.14768 169.9
[M+HCOO]- 384.14862 187.7
[M+CH3COO]- 398.16427 210.0
[M+Na-2H]- 360.12509 176.1
[M]+ 339.14987 175.9
[M]- 339.15097 175.9
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.