CID 9548634

Glucoraphanin

Structural Information

Molecular Formula
C12H23NO10S3
SMILES
CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
InChIKey
GMMLNKINDDUDCF-RFOBZYEESA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

189
References

154
Patents

437.0484 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05568 186.9
[M+Na]+ 460.03762 186.2
[M-H]- 436.04112 181.6
[M+NH4]+ 455.08222 190.9
[M+K]+ 476.01156 181.4
[M+H-H2O]+ 420.04566 180.2
[M+HCOO]- 482.04660 182.6
[M+CH3COO]- 496.06225 215.8
[M+Na-2H]- 458.02307 186.7
[M]+ 437.04785 188.5
[M]- 437.04895 188.5
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.