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
2
Annotation Hits

0
References

7
Patents

347.0345 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.041776 168.1
[M+Na]+ 370.023718 170.9
[M-H]- 346.027224 165.2
[M+NH4]+ 365.068323 176.7
[M+K]+ 385.997658 168.4
[M+H-H2O]+ 330.031760 162.2
[M+HCOO]- 392.032701 171.1
[M+CH3COO]- 406.048351 199.7
[M+Na-2H]- 368.009166 168.5
[M]+ 347.03395142 169.8
[M]- 347.03504858 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

literature stripe

Patent stripe

patents stripe