CID 62905

39354-45-5

Structural Information

Molecular Formula
C18H34O8S
SMILES
CCCCCCCCCCCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H34O8S/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-17(19)15-16(18(20)21)27(22,23)24/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
XJEHKNULBCOALB-UHFFFAOYSA-N
Compound name
4-(2-dodecoxyethoxy)-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

30
Patents

410.19745 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20473 197.5
[M+Na]+ 433.18667 206.3
[M-H]- 409.19017 196.9
[M+NH4]+ 428.23127 206.1
[M+K]+ 449.16061 195.7
[M+H-H2O]+ 393.19471 190.5
[M+HCOO]- 455.19565 210.7
[M+CH3COO]- 469.21130 216.5
[M+Na-2H]- 431.17212 193.5
[M]+ 410.19690 204.7
[M]- 410.19800 204.7
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

patents stripe