CID 46947700

1247119-27-2

Structural Information

Molecular Formula
C22H32N4O4S2
SMILES
CN(C)S(=O)(=O)N[C@@H](CC1=CC=CC=C1)/C=C/[C@H](CC2=CC=CC=C2)NS(=O)(=O)N(C)C
InChI
InChI=1S/C22H32N4O4S2/c1-25(2)31(27,28)23-21(17-19-11-7-5-8-12-19)15-16-22(24-32(29,30)26(3)4)18-20-13-9-6-10-14-20/h5-16,21-24H,17-18H2,1-4H3/b16-15+/t21-,22-/m1/s1
InChIKey
AFMXLBBHNWRHAI-XSWAMMJBSA-N
Compound name
[(E,2S,5S)-2,5-bis(dimethylsulfamoylamino)-6-phenylhex-3-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

480.1865 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19378 212.3
[M+Na]+ 503.17572 212.1
[M-H]- 479.17922 218.5
[M+NH4]+ 498.22032 219.0
[M+K]+ 519.14966 208.2
[M+H-H2O]+ 463.18376 201.9
[M+HCOO]- 525.18470 224.0
[M+CH3COO]- 539.20035 245.7
[M+Na-2H]- 501.16117 215.1
[M]+ 480.18595 215.8
[M]- 480.18705 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe