CID 104284

52673-15-1

Structural Information

Molecular Formula
C25H19N3O4
SMILES
CC1=CC2=C(C=C1)N3C(=N2)C4=C5C(=CC=C6C5=C(C=C4)C(=O)N(C6=O)CCCOC)C3=O
InChI
InChI=1S/C25H19N3O4/c1-13-4-9-19-18(12-13)26-22-14-5-6-15-21-16(7-8-17(20(14)21)25(31)28(19)22)24(30)27(23(15)29)10-3-11-32-2/h4-9,12H,3,10-11H2,1-2H3
InChIKey
PMZXKSSDXXNNIO-UHFFFAOYSA-N
Compound name
17-(3-methoxypropyl)-6-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.13754 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14482 205.6
[M+Na]+ 448.12676 218.4
[M-H]- 424.13026 209.7
[M+NH4]+ 443.17136 218.7
[M+K]+ 464.10070 210.9
[M+H-H2O]+ 408.13480 193.9
[M+HCOO]- 470.13574 219.6
[M+CH3COO]- 484.15139 214.8
[M+Na-2H]- 446.11221 210.1
[M]+ 425.13699 216.0
[M]- 425.13809 216.0
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.