CID 3038969

42021-42-1

Structural Information

Molecular Formula
C25H29N3O
SMILES
CC1=CC=C(C=C1)C(=O)CCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4
InChI
InChI=1S/C25H29N3O/c1-18-8-10-19(11-9-18)25(29)7-4-12-27-13-14-28-17-24-22(15-20(28)16-27)21-5-2-3-6-23(21)26-24/h2-3,5-6,8-11,20,26H,4,7,12-17H2,1H3
InChIKey
MHIKXHXUAABKNA-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.23105 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.238326 197.3
[M+Na]+ 410.220268 202.5
[M-H]- 386.223774 199.8
[M+NH4]+ 405.264873 208.0
[M+K]+ 426.194208 193.7
[M+H-H2O]+ 370.228310 185.7
[M+HCOO]- 432.229251 206.9
[M+CH3COO]- 446.244901 203.8
[M+Na-2H]- 408.205716 197.2
[M]+ 387.23050142 193.6
[M]- 387.23159858 193.6
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.