CID 11970370

Einecs 276-214-5

Structural Information

Molecular Formula
C18H34O7S
SMILES
CCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H34O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-17(19)15-16(18(20)21)26(22,23)24/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
IJNPYWBQBHNJLL-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfo-4-tetradecoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.2025 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.20978 195.4
[M+Na]+ 417.19172 196.2
[M-H]- 393.19522 190.6
[M+NH4]+ 412.23632 202.1
[M+K]+ 433.16566 193.2
[M+H-H2O]+ 377.19976 188.6
[M+HCOO]- 439.20070 207.5
[M+CH3COO]- 453.21635 214.4
[M+Na-2H]- 415.17717 191.0
[M]+ 394.20195 204.1
[M]- 394.20305 204.1
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.