CID 44187164

Necrox-7

Structural Information

Molecular Formula
C24H29N3O3S
SMILES
C1COCCC1NC2=CC(=CC3=C2NC(=C3)C4=CC=CC=C4)CN5CCS(=O)(=O)CC5
InChI
InChI=1S/C24H29N3O3S/c28-31(29)12-8-27(9-13-31)17-18-14-20-16-22(19-4-2-1-3-5-19)26-24(20)23(15-18)25-21-6-10-30-11-7-21/h1-5,14-16,21,25-26H,6-13,17H2
InChIKey
UZRCNCPUOFYHRB-UHFFFAOYSA-N
Compound name
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

180
Patents

439.19296 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.20024 201.0
[M+Na]+ 462.18218 206.4
[M-H]- 438.18568 210.2
[M+NH4]+ 457.22678 209.8
[M+K]+ 478.15612 200.1
[M+H-H2O]+ 422.19022 190.8
[M+HCOO]- 484.19116 210.5
[M+CH3COO]- 498.20681 208.2
[M+Na-2H]- 460.16763 201.3
[M]+ 439.19241 197.4
[M]- 439.19351 197.4
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

patents stripe