CID 373638

Nsc650358

Structural Information

Molecular Formula
C29H32N2O2S
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)SC
InChI
InChI=1S/C29H32N2O2S/c1-29(2,3)16-9-14-19-21(15-16)24-25(26-23(19)20-7-5-6-8-22(20)30-26)28(33)31(27(24)32)17-10-12-18(34-4)13-11-17/h5-8,10-13,16,19,21,24-25,30H,9,14-15H2,1-4H3
InChIKey
DNFXNYBDPGDEQY-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-methylsulfanylphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.21844 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.22572 220.0
[M+Na]+ 495.20766 228.1
[M-H]- 471.21116 226.0
[M+NH4]+ 490.25226 233.4
[M+K]+ 511.18160 219.9
[M+H-H2O]+ 455.21570 213.3
[M+HCOO]- 517.21664 224.1
[M+CH3COO]- 531.23229 226.8
[M+Na-2H]- 493.19311 215.2
[M]+ 472.21789 221.2
[M]- 472.21899 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.