CID 51632

Brn 4603856

Structural Information

Molecular Formula
C24H28N4O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4
InChI
InChI=1S/C24H28N4O3S/c1-32(30,31)19-8-6-17(7-9-19)24(29)25-10-11-27-12-13-28-16-23-21(14-18(28)15-27)20-4-2-3-5-22(20)26-23/h2-9,18,26H,10-16H2,1H3,(H,25,29)
InChIKey
DSFIUTPCZYDNCA-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1882 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.19548 203.8
[M+Na]+ 475.17742 215.1
[M+NH4]+ 470.22202 210.2
[M+K]+ 491.15136 208.3
[M-H]- 451.18092 206.3
[M+Na-2H]- 473.16287 207.6
[M]+ 452.18765 206.4
[M]- 452.18875 206.4
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.