CID 51630

Brn 4578957

Structural Information

Molecular Formula
C24H28N4O
SMILES
CC1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4
InChI
InChI=1S/C24H28N4O/c1-17-6-8-18(9-7-17)24(29)25-10-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-2-3-5-22(20)26-23/h2-9,19,26H,10-16H2,1H3,(H,25,29)
InChIKey
BQBAZUHDBVHMNU-UHFFFAOYSA-N
Compound name
4-methyl-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.22632 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23360 193.9
[M+Na]+ 411.21554 198.8
[M-H]- 387.21904 196.7
[M+NH4]+ 406.26014 204.5
[M+K]+ 427.18948 190.5
[M+H-H2O]+ 371.22358 182.6
[M+HCOO]- 433.22452 205.0
[M+CH3COO]- 447.24017 200.5
[M+Na-2H]- 409.20099 195.6
[M]+ 388.22577 189.5
[M]- 388.22687 189.5
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.