CID 139597990

Spa-14dc

Structural Information

Molecular Formula
C22H34O7S
SMILES
C1=CC(=CC=C1C(CCCCCCCC(=O)O)CCCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H34O7S/c23-21(24)12-8-3-1-2-6-10-18(11-7-4-5-9-13-22(25)26)19-14-16-20(17-15-19)30(27,28)29/h14-18H,1-13H2,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
YFULOBRNUUGPCM-UHFFFAOYSA-N
Compound name
8-(4-sulfophenyl)hexadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2025 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20978 206.0
[M+Na]+ 465.19172 206.4
[M-H]- 441.19522 203.1
[M+NH4]+ 460.23632 212.7
[M+K]+ 481.16566 201.8
[M+H-H2O]+ 425.19976 198.3
[M+HCOO]- 487.20070 214.0
[M+CH3COO]- 501.21635 221.7
[M+Na-2H]- 463.17717 201.5
[M]+ 442.20195 212.2
[M]- 442.20305 212.2
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.