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 213.4
[M+Na]+ 563.12402 210.7
[M-H]- 539.12752 219.2
[M+NH4]+ 558.16862 215.0
[M+K]+ 579.09796 202.0
[M+H-H2O]+ 523.13206 207.3
[M+HCOO]- 585.13300 222.7
[M+CH3COO]- 599.14865 239.1
[M+Na-2H]- 561.10947 221.9
[M]+ 540.13425 210.3
[M]- 540.13535 210.3
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.