CID 139597786

Spa-15dc

Structural Information

Molecular Formula
C23H36O7S
SMILES
C1=CC(=CC=C1C(CCCCCCCC(=O)O)CCCCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H36O7S/c24-22(25)13-9-5-1-3-7-11-19(12-8-4-2-6-10-14-23(26)27)20-15-17-21(18-16-20)31(28,29)30/h15-19H,1-14H2,(H,24,25)(H,26,27)(H,28,29,30)
InChIKey
XBEVYKVBIAOJPI-UHFFFAOYSA-N
Compound name
9-(4-sulfophenyl)heptadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.21817 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22545 210.2
[M+Na]+ 479.20739 210.2
[M-H]- 455.21089 207.1
[M+NH4]+ 474.25199 216.3
[M+K]+ 495.18133 205.3
[M+H-H2O]+ 439.21543 202.4
[M+HCOO]- 501.21637 217.8
[M+CH3COO]- 515.23202 224.6
[M+Na-2H]- 477.19284 205.2
[M]+ 456.21762 216.7
[M]- 456.21872 216.7
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.