CID 85743

Disodium 4-(octadecylamino)-4-oxo-2-sulphonatobutyrate

Structural Information

Molecular Formula
C22H43NO6S
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
KVQVUCIQVFGPMS-UHFFFAOYSA-N
Compound name
4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1821
Patents

449.2811 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.28838 217.9
[M+Na]+ 472.27032 222.7
[M-H]- 448.27382 211.4
[M+NH4]+ 467.31492 218.6
[M+K]+ 488.24426 206.6
[M+H-H2O]+ 432.27836 204.9
[M+HCOO]- 494.27930 222.1
[M+CH3COO]- 508.29495 229.2
[M+Na-2H]- 470.25577 206.9
[M]+ 449.28055 216.7
[M]- 449.28165 216.7
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