CID 46173275

Q64005949

Structural Information

Molecular Formula
C18H23NO11S2
SMILES
C=CC(C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1
InChIKey
NCAVLZAQUKCVIQ-VRZAYVRFSA-N
Compound name
[(5Z)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

493.07126 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07854 202.6
[M+Na]+ 516.06048 204.8
[M+NH4]+ 511.10508 202.3
[M+K]+ 532.03442 203.5
[M-H]- 492.06398 199.5
[M+Na-2H]- 514.04593 200.4
[M]+ 493.07071 202.0
[M]- 493.07181 202.0
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

No patent data available for this compound.