CID 472750

Nsc650361

Structural Information

Molecular Formula
C26H26N2O3
SMILES
CC1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C26H26N2O3/c1-14-7-12-17-19(13-14)22-23(24-21(17)18-5-3-4-6-20(18)27-24)26(30)28(25(22)29)15-8-10-16(31-2)11-9-15/h3-6,8-11,14,17,19,22-23,27H,7,12-13H2,1-2H3
InChIKey
VKTZBDQRVLTQFN-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-9-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

414.19434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20162 201.8
[M+Na]+ 437.18356 210.2
[M-H]- 413.18706 208.3
[M+NH4]+ 432.22816 216.3
[M+K]+ 453.15750 201.9
[M+H-H2O]+ 397.19160 192.8
[M+HCOO]- 459.19254 212.7
[M+CH3COO]- 473.20819 210.0
[M+Na-2H]- 435.16901 198.2
[M]+ 414.19379 200.6
[M]- 414.19489 200.6
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.