CID 11953367

Safotibant

Structural Information

Molecular Formula
C25H34N4O5S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3)C)OC
InChI
InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
InChIKey
AMTQCENHQIDBHQ-UHFFFAOYSA-N
Compound name
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

188
Patents

502.225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.23228 220.7
[M+Na]+ 525.21422 223.9
[M-H]- 501.21772 228.9
[M+NH4]+ 520.25882 226.6
[M+K]+ 541.18816 221.2
[M+H-H2O]+ 485.22226 210.4
[M+HCOO]- 547.22320 234.8
[M+CH3COO]- 561.23885 247.1
[M+Na-2H]- 523.19967 217.9
[M]+ 502.22445 228.1
[M]- 502.22555 228.1
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.