CID 44669137

885268-86-0

Structural Information

Molecular Formula
C20H23NO6S
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC3(CCCCC3)C(=O)O
InChI
InChI=1S/C20H23NO6S/c1-26-17-7-3-4-8-18(17)27-15-9-11-16(12-10-15)28(24,25)21-20(19(22)23)13-5-2-6-14-20/h3-4,7-12,21H,2,5-6,13-14H2,1H3,(H,22,23)
InChIKey
XATZWHDKMQOVQQ-UHFFFAOYSA-N
Compound name
1-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1246 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13188 191.7
[M+Na]+ 428.11382 195.1
[M-H]- 404.11732 198.7
[M+NH4]+ 423.15842 202.5
[M+K]+ 444.08776 191.9
[M+H-H2O]+ 388.12186 183.3
[M+HCOO]- 450.12280 204.6
[M+CH3COO]- 464.13845 217.0
[M+Na-2H]- 426.09927 195.0
[M]+ 405.12405 192.2
[M]- 405.12515 192.2
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.