CID 139596961

Spa-10dc

Structural Information

Molecular Formula
C18H26O7S
SMILES
C1=CC(=CC=C1C(CCCCCCCC(=O)O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H26O7S/c19-17(20)7-5-3-1-2-4-6-14(10-13-18(21)22)15-8-11-16(12-9-15)26(23,24)25/h8-9,11-12,14H,1-7,10,13H2,(H,19,20)(H,21,22)(H,23,24,25)
InChIKey
ROWMJCLRTQACGM-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)dodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13992 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14720 189.0
[M+Na]+ 409.12914 191.2
[M-H]- 385.13264 186.9
[M+NH4]+ 404.17374 198.1
[M+K]+ 425.10308 187.3
[M+H-H2O]+ 369.13718 182.1
[M+HCOO]- 431.13812 198.3
[M+CH3COO]- 445.15377 210.1
[M+Na-2H]- 407.11459 186.2
[M]+ 386.13937 193.8
[M]- 386.14047 193.8
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.