CID 85743

14481-60-8

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
2
Annotation Hits

0
References

1780
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 212.0
[M+Na]+ 472.27032 227.7
[M+NH4]+ 467.31492 223.1
[M+K]+ 488.24426 221.2
[M-H]- 448.27382 214.9
[M+Na-2H]- 470.25577 207.0
[M]+ 449.28055 219.8
[M]- 449.28165 219.8
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