CID 166784

Schembl2727544

Structural Information

Molecular Formula
C16H30O7S
SMILES
CCCCCCCCC(CCC)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H30O7S/c1-3-5-6-7-8-9-11-13(10-4-2)23-16(19)14(12-15(17)18)24(20,21)22/h13-14H,3-12H2,1-2H3,(H,17,18)(H,20,21,22)
InChIKey
YNFYEVOHGOCXPX-UHFFFAOYSA-N
Compound name
4-dodecan-4-yloxy-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

366.17123 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17851 186.5
[M+Na]+ 389.16045 187.9
[M-H]- 365.16395 182.1
[M+NH4]+ 384.20505 196.2
[M+K]+ 405.13439 185.9
[M+H-H2O]+ 349.16849 180.2
[M+HCOO]- 411.16943 198.4
[M+CH3COO]- 425.18508 209.5
[M+Na-2H]- 387.14590 181.9
[M]+ 366.17068 193.9
[M]- 366.17178 193.9
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.