CID 90658421

Glucomalcommin

Structural Information

Molecular Formula
C17H23NO11S2
SMILES
C1=CC=C(C=C1)C(=O)OCCC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+/t11-,13-,14+,15-,17+/m1/s1
InChIKey
CGAALQATDWOQFD-DLRNHMSSSA-N
Compound name
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

481.07126 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.07854 200.5
[M+Na]+ 504.06048 203.1
[M+NH4]+ 499.10508 200.7
[M+K]+ 520.03442 201.3
[M-H]- 480.06398 197.9
[M+Na-2H]- 502.04593 198.7
[M]+ 481.07071 200.1
[M]- 481.07181 200.1
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

No patent data available for this compound.