CID 90657993

2-benzoyloxy-3-butenylglucosinolate

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-KOUBOPALSA-N
Compound name
[(5E)-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 202.2
[M+Na]+ 516.06048 201.4
[M-H]- 492.06398 201.3
[M+NH4]+ 511.10508 203.9
[M+K]+ 532.03442 199.4
[M+H-H2O]+ 476.06852 194.7
[M+HCOO]- 538.06946 202.9
[M+CH3COO]- 552.08511 227.1
[M+Na-2H]- 514.04593 201.5
[M]+ 493.07071 205.0
[M]- 493.07181 205.0
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.