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]+ 388.23833 197.3
[M+Na]+ 410.22027 202.5
[M-H]- 386.22377 199.8
[M+NH4]+ 405.26487 208.0
[M+K]+ 426.19421 193.7
[M+H-H2O]+ 370.22831 185.7
[M+HCOO]- 432.22925 206.9
[M+CH3COO]- 446.24490 203.8
[M+Na-2H]- 408.20572 197.2
[M]+ 387.23050 193.6
[M]- 387.23160 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.