CID 381767

Nsc668839

Structural Information

Molecular Formula
C28H28Cl2N2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=C(C=CC(=C6)Cl)Cl
InChI
InChI=1S/C28H28Cl2N2O2/c1-28(2,3)14-8-10-16-18(12-14)23-24(25-22(16)17-6-4-5-7-20(17)31-25)27(34)32(26(23)33)21-13-15(29)9-11-19(21)30/h4-7,9,11,13-14,16,18,23-24,31H,8,10,12H2,1-3H3
InChIKey
PLFMCAYPEZANFN-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(2,5-dichlorophenyl)-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

494.15277 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.16005 227.6
[M+Na]+ 517.14199 237.6
[M-H]- 493.14549 233.1
[M+NH4]+ 512.18659 240.7
[M+K]+ 533.11593 227.5
[M+H-H2O]+ 477.15003 219.6
[M+HCOO]- 539.15097 226.5
[M+CH3COO]- 553.16662 234.0
[M+Na-2H]- 515.12744 221.7
[M]+ 494.15222 229.2
[M]- 494.15332 229.2
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.