CID 395701

Nsc700496

Structural Information

Molecular Formula
C26H28N2O2S
SMILES
CC1=CC2=C(N1C3=CC=CC=C3)CC(CN4C2(C(C4=O)OC5=CC=CC=C5)SC)(C)C
InChI
InChI=1S/C26H28N2O2S/c1-18-15-21-22(28(18)19-11-7-5-8-12-19)16-25(2,3)17-27-24(29)23(26(21,27)31-4)30-20-13-9-6-10-14-20/h5-15,23H,16-17H2,1-4H3
InChIKey
UWXXNCLSFKTBBZ-UHFFFAOYSA-N
Compound name
7,7,11-trimethyl-2-methylsulfanyl-3-phenoxy-10-phenyl-5,10-diazatricyclo[7.3.0.02,5]dodeca-1(9),11-dien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.18716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19444 208.8
[M+Na]+ 455.17638 215.9
[M-H]- 431.17988 218.1
[M+NH4]+ 450.22098 217.3
[M+K]+ 471.15032 214.2
[M+H-H2O]+ 415.18442 196.1
[M+HCOO]- 477.18536 218.8
[M+CH3COO]- 491.20101 216.6
[M+Na-2H]- 453.16183 206.8
[M]+ 432.18661 218.7
[M]- 432.18771 218.7
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.