CID 381766

Nsc668838

Structural Information

Molecular Formula
C30H34N2O2
SMILES
CC1=C(C(=CC=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=CC=CC=C65)C(C)(C)C)C
InChI
InChI=1S/C30H34N2O2/c1-16-9-8-12-23(17(16)2)32-28(33)25-21-15-18(30(3,4)5)13-14-19(21)24-20-10-6-7-11-22(20)31-27(24)26(25)29(32)34/h6-12,18-19,21,25-26,31H,13-15H2,1-5H3
InChIKey
PGQYUCVWQUYKGG-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(2,3-dimethylphenyl)-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

454.26202 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.26930 220.1
[M+Na]+ 477.25124 227.9
[M-H]- 453.25474 226.4
[M+NH4]+ 472.29584 233.4
[M+K]+ 493.22518 219.0
[M+H-H2O]+ 437.25928 211.6
[M+HCOO]- 499.26022 227.6
[M+CH3COO]- 513.27587 227.0
[M+Na-2H]- 475.23669 214.6
[M]+ 454.26147 218.5
[M]- 454.26257 218.5
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.