CID 139597381

Spa-9dc

Structural Information

Molecular Formula
C17H24O7S
SMILES
C1=CC(=CC=C1C(CCCCCCC(=O)O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H24O7S/c18-16(19)6-4-2-1-3-5-13(9-12-17(20)21)14-7-10-15(11-8-14)25(22,23)24/h7-8,10-11,13H,1-6,9,12H2,(H,18,19)(H,20,21)(H,22,23,24)
InChIKey
UULYWQRKZQDLDC-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)undecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.12427 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13155 184.7
[M+Na]+ 395.11349 187.4
[M-H]- 371.11699 182.8
[M+NH4]+ 390.15809 194.3
[M+K]+ 411.08743 183.7
[M+H-H2O]+ 355.12153 177.9
[M+HCOO]- 417.12247 194.3
[M+CH3COO]- 431.13812 207.2
[M+Na-2H]- 393.09894 182.4
[M]+ 372.12372 189.2
[M]- 372.12482 189.2
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.