CID 139595203

Spa-12dc

Structural Information

Molecular Formula
C20H30O7S
SMILES
C1=CC(=CC=C1C(CCCCCCCC(=O)O)CCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H30O7S/c21-19(22)10-5-3-1-2-4-8-16(9-6-7-11-20(23)24)17-12-14-18(15-13-17)28(25,26)27/h12-16H,1-11H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKey
HDGMOQRHBVJECH-UHFFFAOYSA-N
Compound name
6-(4-sulfophenyl)tetradecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17123 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17851 197.6
[M+Na]+ 437.16045 198.9
[M-H]- 413.16395 195.1
[M+NH4]+ 432.20505 205.4
[M+K]+ 453.13439 194.6
[M+H-H2O]+ 397.16849 190.2
[M+HCOO]- 459.16943 206.2
[M+CH3COO]- 473.18508 215.9
[M+Na-2H]- 435.14590 193.9
[M]+ 414.17068 203.1
[M]- 414.17178 203.1
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.