CID 379246

Nsc663660

Structural Information

Molecular Formula
C36H38N2O4
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)OCC6=CC=CC=C6)C(=O)N(C3=O)C7=CC=C(C=C7)OC
InChI
InChI=1S/C36H38N2O4/c1-36(2,3)22-10-16-26-27(18-22)31-32(35(40)38(34(31)39)23-11-13-24(41-4)14-12-23)33-30(26)28-19-25(15-17-29(28)37-33)42-20-21-8-6-5-7-9-21/h5-9,11-15,17,19,22,26-27,31-32,37H,10,16,18,20H2,1-4H3
InChIKey
RIFJIGLRAGKKQV-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-methoxyphenyl)-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

562.28314 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29042 243.3
[M+Na]+ 585.27236 248.3
[M-H]- 561.27586 251.9
[M+NH4]+ 580.31696 250.8
[M+K]+ 601.24630 240.3
[M+H-H2O]+ 545.28040 232.3
[M+HCOO]- 607.28134 249.8
[M+CH3COO]- 621.29699 247.8
[M+Na-2H]- 583.25781 237.3
[M]+ 562.28259 243.3
[M]- 562.28369 243.3
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.