CID 235012

Nsc35949

Structural Information

Molecular Formula
C28H27N3O2S
SMILES
C1CS(=O)(=O)CCN1C2=CC=CC=C2CC(C3=CNC4=CC=CC=C43)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C28H27N3O2S/c32-34(33)15-13-31(14-16-34)28-12-6-1-7-20(28)17-23(24-18-29-26-10-4-2-8-21(24)26)25-19-30-27-11-5-3-9-22(25)27/h1-12,18-19,23,29-30H,13-17H2
InChIKey
GGRMGYJJBCRHKM-UHFFFAOYSA-N
Compound name
4-[2-[2,2-bis(1H-indol-3-yl)ethyl]phenyl]-1,4-thiazinane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

469.1824 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18968 210.5
[M+Na]+ 492.17162 219.4
[M-H]- 468.17512 219.5
[M+NH4]+ 487.21622 220.8
[M+K]+ 508.14556 210.0
[M+H-H2O]+ 452.17966 200.9
[M+HCOO]- 514.18060 220.9
[M+CH3COO]- 528.19625 218.1
[M+Na-2H]- 490.15707 209.2
[M]+ 469.18185 210.6
[M]- 469.18295 210.6
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