CID 472751

Nsc655894

Structural Information

Molecular Formula
C30H34N2O3
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4C)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C30H34N2O3/c1-30(2,3)17-10-15-20-22(16-17)25-26(27-24(20)21-8-6-7-9-23(21)31(27)4)29(34)32(28(25)33)18-11-13-19(35-5)14-12-18/h6-9,11-14,17,20,22,25-26H,10,15-16H2,1-5H3
InChIKey
XHZLKRDFULDXAK-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-methoxyphenyl)-20-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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.26424 223.1
[M+Na]+ 493.24618 231.0
[M-H]- 469.24968 230.7
[M+NH4]+ 488.29078 236.3
[M+K]+ 509.22012 223.6
[M+H-H2O]+ 453.25422 214.2
[M+HCOO]- 515.25516 232.1
[M+CH3COO]- 529.27081 230.4
[M+Na-2H]- 491.23163 218.2
[M]+ 470.25641 224.5
[M]- 470.25751 224.5
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.