CID 378589

Nsc661229

Structural Information

Molecular Formula
C29H24N2O3
SMILES
COC1=CC=CC(=C1)N2C(=O)C3C4CCC5=CC=CC=C5C4C6=C(C3C2=O)NC7=CC=CC=C76
InChI
InChI=1S/C29H24N2O3/c1-34-18-9-6-8-17(15-18)31-28(32)25-21-14-13-16-7-2-3-10-19(16)23(21)24-20-11-4-5-12-22(20)30-27(24)26(25)29(31)33/h2-12,15,21,23,25-26,30H,13-14H2,1H3
InChIKey
LTIMEHVTSLNMHY-UHFFFAOYSA-N
Compound name
13-(3-methoxyphenyl)-9,13-diazahexacyclo[14.8.0.02,10.03,8.011,15.019,24]tetracosa-2(10),3,5,7,19,21,23-heptaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.17868 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18596 207.8
[M+Na]+ 471.16790 216.4
[M-H]- 447.17140 215.3
[M+NH4]+ 466.21250 221.2
[M+K]+ 487.14184 207.3
[M+H-H2O]+ 431.17594 197.4
[M+HCOO]- 493.17688 218.4
[M+CH3COO]- 507.19253 215.4
[M+Na-2H]- 469.15335 205.8
[M]+ 448.17813 207.3
[M]- 448.17923 207.3
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.