CID 44147098

71662-66-3

Structural Information

Molecular Formula
C18H37N3O6S
SMILES
CCCCCCCCCCNCCNCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H37N3O6S/c1-2-3-4-5-6-7-8-9-10-19-11-12-20-13-14-21-17(22)15-16(18(23)24)28(25,26)27/h16,19-20H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26,27)
InChIKey
SHSLQCJLSQIVFZ-UHFFFAOYSA-N
Compound name
4-[2-[2-(decylamino)ethylamino]ethylamino]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.2403 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.24758 200.0
[M+Na]+ 446.22952 197.8
[M-H]- 422.23302 213.1
[M+NH4]+ 441.27412 212.7
[M+K]+ 462.20346 194.6
[M+H-H2O]+ 406.23756 191.4
[M+HCOO]- 468.23850 215.5
[M+CH3COO]- 482.25415 228.4
[M+Na-2H]- 444.21497 197.1
[M]+ 423.23975 207.9
[M]- 423.24085 207.9
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

No patent data available for this compound.