CID 139597532

Spa-13dc

Structural Information

Molecular Formula
C21H32O7S
SMILES
C1=CC(=CC=C1C(CCCCCCCC(=O)O)CCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H32O7S/c22-20(23)11-7-3-1-2-5-9-17(10-6-4-8-12-21(24)25)18-13-15-19(16-14-18)29(26,27)28/h13-17H,1-12H2,(H,22,23)(H,24,25)(H,26,27,28)
InChIKey
VTKCLJNXLCUBHY-UHFFFAOYSA-N
Compound name
7-(4-sulfophenyl)pentadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1869 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19418 201.8
[M+Na]+ 451.17612 202.7
[M-H]- 427.17962 199.1
[M+NH4]+ 446.22072 209.1
[M+K]+ 467.15006 198.2
[M+H-H2O]+ 411.18416 194.3
[M+HCOO]- 473.18510 210.1
[M+CH3COO]- 487.20075 218.8
[M+Na-2H]- 449.16157 197.7
[M]+ 428.18635 207.6
[M]- 428.18745 207.6
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.