CID 376306

Nsc657021

Structural Information

Molecular Formula
C28H29ClN2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C28H29ClN2O2/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
ABGJUPJVFXHECK-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-chlorophenyl)-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

460.19174 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19902 219.5
[M+Na]+ 483.18096 228.3
[M-H]- 459.18446 225.5
[M+NH4]+ 478.22556 233.3
[M+K]+ 499.15490 218.6
[M+H-H2O]+ 443.18900 211.1
[M+HCOO]- 505.18994 223.3
[M+CH3COO]- 519.20559 226.5
[M+Na-2H]- 481.16641 215.0
[M]+ 460.19119 219.3
[M]- 460.19229 219.3
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.