CID 15748522

Dtxsid5044237

Structural Information

Molecular Formula
C14H26O7S
SMILES
CC(C)CCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H26O7S/c1-11(2)8-6-4-3-5-7-9-21-13(15)10-12(14(16)17)22(18,19)20/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKey
RHHCQDXPRDOJNA-UHFFFAOYSA-N
Compound name
4-(8-methylnonoxy)-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

338.13992 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14720 177.7
[M+Na]+ 361.12914 180.0
[M-H]- 337.13264 173.8
[M+NH4]+ 356.17374 189.6
[M+K]+ 377.10308 178.5
[M+H-H2O]+ 321.13718 171.8
[M+HCOO]- 383.13812 187.2
[M+CH3COO]- 397.15377 203.7
[M+Na-2H]- 359.11459 174.0
[M]+ 338.13937 184.4
[M]- 338.14047 184.4
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

patents stripe