CID 390915

Nsc689136

Structural Information

Molecular Formula
C28H30N2O3
SMILES
CC(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C28H30N2O3/c1-15(2)16-8-13-19-21(14-16)24-25(26-23(19)20-6-4-5-7-22(20)29-26)28(32)30(27(24)31)17-9-11-18(33-3)12-10-17/h4-7,9-12,15-16,19,21,24-25,29H,8,13-14H2,1-3H3
InChIKey
KEVCAWKQNSOOMZ-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-9-propan-2-yl-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

442.22565 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.23293 210.5
[M+Na]+ 465.21487 217.4
[M-H]- 441.21837 216.6
[M+NH4]+ 460.25947 223.7
[M+K]+ 481.18881 209.5
[M+H-H2O]+ 425.22291 201.5
[M+HCOO]- 487.22385 219.6
[M+CH3COO]- 501.23950 217.7
[M+Na-2H]- 463.20032 204.9
[M]+ 442.22510 209.3
[M]- 442.22620 209.3
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.