CID 210337

Brn 3058800

Structural Information

Molecular Formula
C13H29NO5S2
SMILES
C(CCCCC(CNCCSS(=O)(=O)O)O)CCCCO
InChI
InChI=1S/C13H29NO5S2/c15-10-7-5-3-1-2-4-6-8-13(16)12-14-9-11-20-21(17,18)19/h13-16H,1-12H2,(H,17,18,19)
InChIKey
SSNUGNZNFPSPGE-UHFFFAOYSA-N
Compound name
2,11-dihydroxy-1-(2-sulfosulfanylethylamino)undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1487 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15598 177.9
[M+Na]+ 366.13792 178.8
[M-H]- 342.14142 171.4
[M+NH4]+ 361.18252 188.7
[M+K]+ 382.11186 173.0
[M+H-H2O]+ 326.14596 170.9
[M+HCOO]- 388.14690 183.3
[M+CH3COO]- 402.16255 203.4
[M+Na-2H]- 364.12337 176.0
[M]+ 343.14815 182.0
[M]- 343.14925 182.0
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.