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

2
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

patents stripe