CID 2555952

793690-04-7

Structural Information

Molecular Formula
C16H24N2O6S2
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCCCCC(=O)O
InChI
InChI=1S/C16H24N2O6S2/c19-16(20)6-2-1-3-11-17-25(21,22)14-7-9-15(10-8-14)26(23,24)18-12-4-5-13-18/h7-10,17H,1-6,11-13H2,(H,19,20)
InChIKey
WUYSAHQQHNINMJ-UHFFFAOYSA-N
Compound name
6-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10757 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11485 193.1
[M+Na]+ 427.09679 196.6
[M-H]- 403.10029 195.4
[M+NH4]+ 422.14139 203.0
[M+K]+ 443.07073 191.7
[M+H-H2O]+ 387.10483 186.3
[M+HCOO]- 449.10577 200.4
[M+CH3COO]- 463.12142 213.2
[M+Na-2H]- 425.08224 193.7
[M]+ 404.10702 195.5
[M]- 404.10812 195.5
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.