CID 11953793

Desulfoglucotropeolin

Structural Information

Molecular Formula
C14H19NO6S
SMILES
C1=CC=C(C=C1)C/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKey
QXWFHEDNDCNERW-RFEZBLSLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-phenylethanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.09332 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10060 172.5
[M+Na]+ 352.08254 176.2
[M-H]- 328.08604 173.9
[M+NH4]+ 347.12714 182.4
[M+K]+ 368.05648 173.0
[M+H-H2O]+ 312.09058 165.6
[M+HCOO]- 374.09152 181.9
[M+CH3COO]- 388.10717 199.5
[M+Na-2H]- 350.06799 171.6
[M]+ 329.09277 170.9
[M]- 329.09387 170.9
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.