CID 379243

Nsc663657

Structural Information

Molecular Formula
C30H34N2O3
SMILES
CC1=C2C(=CC=C1)C3=C(N2)C4C(C5C3CCC(C5)C(C)(C)C)C(=O)N(C4=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C30H34N2O3/c1-16-7-6-8-21-23-20-14-9-17(30(2,3)4)15-22(20)24-25(27(23)31-26(16)21)29(34)32(28(24)33)18-10-12-19(35-5)13-11-18/h6-8,10-13,17,20,22,24-25,31H,9,14-15H2,1-5H3
InChIKey
NDBYGEVBXBDENB-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-methoxyphenyl)-18-methyl-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

470.25696 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.26424 222.7
[M+Na]+ 493.24618 230.1
[M-H]- 469.24968 229.0
[M+NH4]+ 488.29078 235.2
[M+K]+ 509.22012 222.2
[M+H-H2O]+ 453.25422 214.2
[M+HCOO]- 515.25516 230.3
[M+CH3COO]- 529.27081 229.4
[M+Na-2H]- 491.23163 217.6
[M]+ 470.25641 222.5
[M]- 470.25751 222.5
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.