CID 390175

Nsc687322

Structural Information

Molecular Formula
C23H29N3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NC2CCCCCC2)NC3=CC=CC=C3C(=O)OC
InChI
InChI=1S/C23H29N3O4S/c1-17-13-15-19(16-14-17)31(28,29)26-23(24-18-9-5-3-4-6-10-18)25-21-12-8-7-11-20(21)22(27)30-2/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H2,24,25,26)
InChIKey
HYMBCMZTOVRHBU-UHFFFAOYSA-N
Compound name
methyl 2-[[N'-cycloheptyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.18787 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.19515 207.8
[M+Na]+ 466.17709 207.1
[M-H]- 442.18059 217.6
[M+NH4]+ 461.22169 215.4
[M+K]+ 482.15103 209.7
[M+H-H2O]+ 426.18513 198.5
[M+HCOO]- 488.18607 222.7
[M+CH3COO]- 502.20172 232.9
[M+Na-2H]- 464.16254 207.7
[M]+ 443.18732 203.4
[M]- 443.18842 203.4
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.