CID 44669172

885269-48-7

Structural Information

Molecular Formula
C20H23NO5S
SMILES
COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC3(CCCCC3)C(=O)O
InChI
InChI=1S/C20H23NO5S/c1-26-17-9-5-15(6-10-17)16-7-11-18(12-8-16)27(24,25)21-20(19(22)23)13-3-2-4-14-20/h5-12,21H,2-4,13-14H2,1H3,(H,22,23)
InChIKey
JAKSOMBIPMPTDM-UHFFFAOYSA-N
Compound name
1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1297 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13698 189.0
[M+Na]+ 412.11892 192.7
[M-H]- 388.12242 196.1
[M+NH4]+ 407.16352 200.6
[M+K]+ 428.09286 188.7
[M+H-H2O]+ 372.12696 180.8
[M+HCOO]- 434.12790 201.7
[M+CH3COO]- 448.14355 214.7
[M+Na-2H]- 410.10437 191.9
[M]+ 389.12915 188.1
[M]- 389.13025 188.1
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.