CID 3067420

Brn 5682184

Structural Information

Molecular Formula
C22H28N4O8S2
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
InChI
InChI=1S/C22H28N4O8S2/c1-34-20-12-9-18(26(28)29)15-21(20)36(32,33)23-14-13-16-7-10-19(11-8-16)35(30,31)25-22(27)24-17-5-3-2-4-6-17/h7-12,15,17,23H,2-6,13-14H2,1H3,(H2,24,25,27)
InChIKey
YVCDFQWAHWLFES-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-[2-[(2-methoxy-5-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1348 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.14208 206.2
[M+Na]+ 563.12402 211.4
[M+NH4]+ 558.16862 208.5
[M+K]+ 579.09796 208.8
[M-H]- 539.12752 209.5
[M+Na-2H]- 561.10947 212.1
[M]+ 540.13425 208.0
[M]- 540.13535 208.0
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.