CID 3414887

606964-16-3

Structural Information

Molecular Formula
C24H26N4O3S
SMILES
CCCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=C(C4=N2)C
InChI
InChI=1S/C24H26N4O3S/c1-4-5-6-13-27-21(25)20(32(30,31)18-11-9-16(2)10-12-18)15-19-23(27)26-22-17(3)8-7-14-28(22)24(19)29/h7-12,14-15,25H,4-6,13H2,1-3H3
InChIKey
KMPMRDFONAMFJJ-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

450.17258 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.17986 210.0
[M+Na]+ 473.16180 226.9
[M+NH4]+ 468.20640 215.6
[M+K]+ 489.13574 216.3
[M-H]- 449.16530 213.7
[M+Na-2H]- 471.14725 217.0
[M]+ 450.17203 214.1
[M]- 450.17313 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.