CID 390912

Nsc689133

Structural Information

Molecular Formula
C38H34N2O4
SMILES
COC1=CC=C(C=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=C5C=C(C=C6)OCC7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C38H34N2O4/c1-43-27-15-13-26(14-16-27)40-37(41)34-30-20-25(24-10-6-3-7-11-24)12-18-29(30)33-31-21-28(44-22-23-8-4-2-5-9-23)17-19-32(31)39-36(33)35(34)38(40)42/h2-11,13-17,19,21,25,29-30,34-35,39H,12,18,20,22H2,1H3
InChIKey
CSQGVWKJGSRMAL-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-9-phenyl-16-phenylmethoxy-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.25183 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.25911 241.1
[M+Na]+ 605.24105 245.8
[M-H]- 581.24455 252.4
[M+NH4]+ 600.28565 246.7
[M+K]+ 621.21499 236.8
[M+H-H2O]+ 565.24909 227.6
[M+HCOO]- 627.25003 249.5
[M+CH3COO]- 641.26568 245.4
[M+Na-2H]- 603.22650 234.4
[M]+ 582.25128 239.2
[M]- 582.25238 239.2
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.