CID 154699550

Ns00117310

Structural Information

Molecular Formula
C16H21NO5S
SMILES
C1C2CC(C1C(C2CCC(=O)O)NS(=O)(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)16(12(10)6-7-15(19)20)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)
InChIKey
DGOAQJDQQGMUKW-UHFFFAOYSA-N
Compound name
3-[3-(benzenesulfonamido)-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11404 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.121316 177.6
[M+Na]+ 362.103258 182.8
[M-H]- 338.106764 180.9
[M+NH4]+ 357.147863 195.0
[M+K]+ 378.077198 179.1
[M+H-H2O]+ 322.111300 173.8
[M+HCOO]- 384.112241 189.9
[M+CH3COO]- 398.127891 204.8
[M+Na-2H]- 360.088706 177.5
[M]+ 339.11349142 179.2
[M]- 339.11458858 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.