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 204.9
[M+Na]+ 475.17742 210.5
[M-H]- 451.18092 207.8
[M+NH4]+ 470.22202 213.5
[M+K]+ 491.15136 203.4
[M+H-H2O]+ 435.18546 196.1
[M+HCOO]- 497.18640 210.7
[M+CH3COO]- 511.20205 211.0
[M+Na-2H]- 473.16287 207.5
[M]+ 452.18765 204.5
[M]- 452.18875 204.5
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.