CID 46173485

4-benzoyloxybutylglucosinolate

Structural Information

Molecular Formula
C18H25NO11S2
SMILES
C1=CC=C(C=C1)C(=O)OCCCC/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/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/b19-13+/t12-,14-,15+,16-,18+/m1/s1
InChIKey
IEVWTBIZULGLHA-XKYBNXMZSA-N
Compound name
[(5E)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

495.0869 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.09418 202.8
[M+Na]+ 518.07612 202.0
[M-H]- 494.07962 201.8
[M+NH4]+ 513.12072 204.6
[M+K]+ 534.05006 199.9
[M+H-H2O]+ 478.08416 194.9
[M+HCOO]- 540.08510 204.4
[M+CH3COO]- 554.10075 226.6
[M+Na-2H]- 516.06157 202.9
[M]+ 495.08635 206.7
[M]- 495.08745 206.7
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

patents stripe