CID 1284701

606952-31-2

Structural Information

Molecular Formula
C25H27N5O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCN5CCOCC5
InChI
InChI=1S/C25H27N5O4S/c1-18-6-8-19(9-7-18)35(32,33)21-17-20-24(27-22-5-2-3-11-29(22)25(20)31)30(23(21)26)12-4-10-28-13-15-34-16-14-28/h2-3,5-9,11,17,26H,4,10,12-16H2,1H3
InChIKey
VALNJFUCGQCBLX-UHFFFAOYSA-N
Compound name
6-imino-5-(4-methylphenyl)sulfonyl-7-(3-morpholin-4-ylpropyl)-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 215.3
[M+Na]+ 516.16760 231.5
[M+NH4]+ 511.21220 220.2
[M+K]+ 532.14154 222.0
[M-H]- 492.17110 221.1
[M+Na-2H]- 514.15305 222.5
[M]+ 493.17783 219.8
[M]- 493.17893 219.8
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.