CID 139594360

Spa-11dc

Structural Information

Molecular Formula
C19H28O7S
SMILES
C1=CC(=CC=C1C(CCCCCCC(=O)O)CCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H28O7S/c20-18(21)9-4-2-1-3-7-15(8-5-6-10-19(22)23)16-11-13-17(14-12-16)27(24,25)26/h11-15H,1-10H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKey
BLAGYSGUDRRKNH-UHFFFAOYSA-N
Compound name
6-(4-sulfophenyl)tridecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16286 193.3
[M+Na]+ 423.14480 195.1
[M-H]- 399.14830 191.0
[M+NH4]+ 418.18940 201.8
[M+K]+ 439.11874 191.0
[M+H-H2O]+ 383.15284 186.2
[M+HCOO]- 445.15378 202.2
[M+CH3COO]- 459.16943 213.0
[M+Na-2H]- 421.13025 190.1
[M]+ 400.15503 198.4
[M]- 400.15613 198.4
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.