CID 157010367

Sulforaphane-n-acetyl-l-cysteine

Structural Information

Molecular Formula
C57H98O6
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h16-17,19-20,23-26,28,30,33,35,54H,4-15,18,21-22,27,29,31-32,34,36-53H2,1-3H3/b19-16-,20-17-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1
InChIKey
YPRWJPINHXHUPY-YSSDXILJSA-N
Compound name
[(2S)-3-dodecanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.7363 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.74358 318.9
[M+Na]+ 901.72552 320.1
[M+NH4]+ 896.77012 321.0
[M+K]+ 917.69946 323.6
[M-H]- 877.72902 304.1
[M+Na-2H]- 899.71097 314.1
[M]+ 878.73575 316.2
[M]- 878.73685 316.2
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.