CID 373637

Nsc650357

Structural Information

Molecular Formula
C28H29BrN2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C28H29BrN2O2/c1-28(2,3)15-8-13-18-20(14-15)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-9-16(29)10-12-17/h4-7,9-12,15,18,20,23-24,30H,8,13-14H2,1-3H3
InChIKey
RPBYSOIFBNQFLB-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-9-tert-butyl-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

504.14124 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14852 227.4
[M+Na]+ 527.13046 237.3
[M-H]- 503.13396 235.9
[M+NH4]+ 522.17506 242.3
[M+K]+ 543.10440 223.5
[M+H-H2O]+ 487.13850 226.1
[M+HCOO]- 549.13944 234.2
[M+CH3COO]- 563.15509 235.7
[M+Na-2H]- 525.11591 224.0
[M]+ 504.14069 243.0
[M]- 504.14179 243.0
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.