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

458
Patents

423.1927 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.199976 206.4
[M+Na]+ 446.181918 211.9
[M-H]- 422.185424 204.9
[M+NH4]+ 441.226523 210.6
[M+K]+ 462.155858 207.2
[M+H-H2O]+ 406.189960 191.9
[M+HCOO]- 468.190901 210.7
[M+CH3COO]- 482.206551 221.3
[M+Na-2H]- 444.167366 194.9
[M]+ 423.19215142 205.7
[M]- 423.19324858 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