CID 117283

Disodium 1-[2-[(1-oxododecyl)amino]ethyl] 2-sulphonatosuccinate

Structural Information

Molecular Formula
C18H33NO8S
SMILES
CCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H33NO8S/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-18(23)15(14-17(21)22)28(24,25)26/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,24,25,26)
InChIKey
YLOYZOWOIITCGD-UHFFFAOYSA-N
Compound name
4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

367
Patents

423.1927 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19998 206.4
[M+Na]+ 446.18192 211.9
[M-H]- 422.18542 204.9
[M+NH4]+ 441.22652 210.6
[M+K]+ 462.15586 207.2
[M+H-H2O]+ 406.18996 191.9
[M+HCOO]- 468.19090 210.7
[M+CH3COO]- 482.20655 221.3
[M+Na-2H]- 444.16737 194.9
[M]+ 423.19215 205.7
[M]- 423.19325 205.7
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