CID 3039064

Brn 0627155

Structural Information

Molecular Formula
C20H27N3O2
SMILES
CC(CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3)OC(=O)C
InChI
InChI=1S/C20H27N3O2/c1-14(25-15(2)24)7-8-22-9-10-23-13-20-18(11-16(23)12-22)17-5-3-4-6-19(17)21-20/h3-6,14,16,21H,7-13H2,1-2H3
InChIKey
OGRNCYHJQPPPQW-UHFFFAOYSA-N
Compound name
4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.21033 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.21761 184.3
[M+Na]+ 364.19955 189.3
[M-H]- 340.20305 183.8
[M+NH4]+ 359.24415 197.4
[M+K]+ 380.17349 183.5
[M+H-H2O]+ 324.20759 174.7
[M+HCOO]- 386.20853 193.6
[M+CH3COO]- 400.22418 191.7
[M+Na-2H]- 362.18500 184.6
[M]+ 341.20978 182.1
[M]- 341.21088 182.1
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.