CID 43699

6-((3-hydroxypropyl)amino)-1-hexanol diethanesulfonate hydrochloride

Structural Information

Molecular Formula
C13H29NO6S2
SMILES
CCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CC
InChI
InChI=1S/C13H29NO6S2/c1-3-21(15,16)19-12-8-6-5-7-10-14-11-9-13-20-22(17,18)4-2/h14H,3-13H2,1-2H3
InChIKey
CNOVLGRQYWEGBB-UHFFFAOYSA-N
Compound name
6-(3-ethylsulfonyloxypropylamino)hexyl ethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14362 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15090 182.9
[M+Na]+ 382.13284 186.1
[M-H]- 358.13634 181.0
[M+NH4]+ 377.17744 195.2
[M+K]+ 398.10678 182.1
[M+H-H2O]+ 342.14088 175.7
[M+HCOO]- 404.14182 193.0
[M+CH3COO]- 418.15747 210.6
[M+Na-2H]- 380.11829 184.4
[M]+ 359.14307 192.7
[M]- 359.14417 192.7
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

No patent data available for this compound.