CID 3065823

Brn 6019479

Structural Information

Molecular Formula
C22H29N5O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=C(C=C2)CN=C(N)N)C(=O)N3CCCCC3
InChI
InChI=1S/C22H29N5O3S/c1-16-5-11-19(12-6-16)31(29,30)26-20(21(28)27-13-3-2-4-14-27)18-9-7-17(8-10-18)15-25-22(23)24/h5-12,20,26H,2-4,13-15H2,1H3,(H4,23,24,25)
InChIKey
SOFWHFWVXQJBDO-UHFFFAOYSA-N
Compound name
2-[[4-[1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-piperidin-1-ylethyl]phenyl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1991 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.20638 201.7
[M+Na]+ 466.18832 202.0
[M-H]- 442.19182 208.3
[M+NH4]+ 461.23292 207.6
[M+K]+ 482.16226 197.4
[M+H-H2O]+ 426.19636 191.2
[M+HCOO]- 488.19730 215.0
[M+CH3COO]- 502.21295 238.6
[M+Na-2H]- 464.17377 201.6
[M]+ 443.19855 196.4
[M]- 443.19965 196.4
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.