CID 362449

Nsc626396

Structural Information

Molecular Formula
C28H30N2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=CC=C6
InChI
InChI=1S/C28H30N2O2/c1-28(2,3)16-13-14-18-20(15-16)23-24(25-22(18)19-11-7-8-12-21(19)29-25)27(32)30(26(23)31)17-9-5-4-6-10-17/h4-12,16,18,20,23-24,29H,13-15H2,1-3H3
InChIKey
WWCLAAVZIAXYMC-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-phenyl-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

426.23074 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23802 209.5
[M+Na]+ 449.21996 216.7
[M-H]- 425.22346 215.5
[M+NH4]+ 444.26456 223.5
[M+K]+ 465.19390 208.0
[M+H-H2O]+ 409.22800 200.8
[M+HCOO]- 471.22894 218.0
[M+CH3COO]- 485.24459 216.8
[M+Na-2H]- 447.20541 206.4
[M]+ 426.23019 206.6
[M]- 426.23129 206.6
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.