CID 381759

Nsc668831

Structural Information

Molecular Formula
C28H28Br2N2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC(=CC(=C6)Br)Br
InChI
InChI=1S/C28H28Br2N2O2/c1-28(2,3)14-8-9-18-20(10-14)23-24(25-22(18)19-6-4-5-7-21(19)31-25)27(34)32(26(23)33)17-12-15(29)11-16(30)13-17/h4-7,11-14,18,20,23-24,31H,8-10H2,1-3H3
InChIKey
VIWRPBKUWFHHFI-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(3,5-dibromophenyl)-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

582.05176 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.05904 223.7
[M+Na]+ 605.04098 232.2
[M-H]- 581.04448 232.1
[M+NH4]+ 600.08558 236.9
[M+K]+ 621.01492 217.6
[M+H-H2O]+ 565.04902 231.4
[M+HCOO]- 627.04996 227.7
[M+CH3COO]- 641.06561 231.4
[M+Na-2H]- 603.02643 220.4
[M]+ 582.05121 254.7
[M]- 582.05231 254.7
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.