CID 1385632

606950-01-0

Structural Information

Molecular Formula
C25H27N5O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CCN5CCOCC5
InChI
InChI=1S/C25H27N5O4S/c1-17-5-7-19(8-6-17)35(32,33)21-16-20-24(27-23-18(2)4-3-9-30(23)25(20)31)29(22(21)26)11-10-28-12-14-34-15-13-28/h3-9,16,26H,10-15H2,1-2H3
InChIKey
CNCCCIRKUMJPKR-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-(2-morpholin-4-ylethyl)-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

0
References

0
Patents

493.17838 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.18566 216.6
[M+Na]+ 516.16760 233.1
[M+NH4]+ 511.21220 221.5
[M+K]+ 532.14154 223.8
[M-H]- 492.17110 222.5
[M+Na-2H]- 514.15305 223.5
[M]+ 493.17783 221.2
[M]- 493.17893 221.2
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.