CID 656547

Glucolepidiin

Structural Information

Molecular Formula
C9H17NO9S2
SMILES
CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1
InChIKey
ZPFWVYNZDHOONR-GXHGQEQLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypropanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0345 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04178 168.1
[M+Na]+ 370.02372 170.9
[M-H]- 346.02722 165.2
[M+NH4]+ 365.06832 176.7
[M+K]+ 385.99766 168.4
[M+H-H2O]+ 330.03176 162.2
[M+HCOO]- 392.03270 171.1
[M+CH3COO]- 406.04835 199.7
[M+Na-2H]- 368.00917 168.5
[M]+ 347.03395 169.8
[M]- 347.03505 169.8
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