CID 15055

1446-35-1

Structural Information

Molecular Formula
C12H28N2O10S2
SMILES
CS(=O)(=O)OCCNCC(C(C(C(CNCCOS(=O)(=O)C)O)O)O)O
InChI
InChI=1S/C12H28N2O10S2/c1-25(19,20)23-5-3-13-7-9(15)11(17)12(18)10(16)8-14-4-6-24-26(2,21)22/h9-18H,3-8H2,1-2H3
InChIKey
NUOBUQGQIAQCRL-UHFFFAOYSA-N
Compound name
2-[[2,3,4,5-tetrahydroxy-6-(2-methylsulfonyloxyethylamino)hexyl]amino]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

424.11853 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12581 186.2
[M+Na]+ 447.10775 194.7
[M-H]- 423.11125 194.2
[M+NH4]+ 442.15235 193.7
[M+K]+ 463.08169 181.8
[M+H-H2O]+ 407.11579 178.7
[M+HCOO]- 469.11673 193.4
[M+CH3COO]- 483.13238 216.6
[M+Na-2H]- 445.09320 186.4
[M]+ 424.11798 191.6
[M]- 424.11908 191.6
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.