CID 15956286

Schembl8550976

Structural Information

Molecular Formula
C20H19N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=CN4C(=O)C)C
InChI
InChI=1S/C20H19N5O2/c1-4-24-18-14(7-5-11-21-18)20(27)23(3)17-10-9-15(22-19(17)24)16-8-6-12-25(16)13(2)26/h5-12H,4H2,1-3H3
InChIKey
TZZKTPJEQWXSPX-UHFFFAOYSA-N
Compound name
5-(1-acetylpyrrol-2-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

361.15387 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16115 190.1
[M+Na]+ 384.14309 200.9
[M-H]- 360.14659 194.8
[M+NH4]+ 379.18769 199.8
[M+K]+ 400.11703 198.0
[M+H-H2O]+ 344.15113 178.4
[M+HCOO]- 406.15207 204.0
[M+CH3COO]- 420.16772 199.3
[M+Na-2H]- 382.12854 190.9
[M]+ 361.15332 190.6
[M]- 361.15442 190.6
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

patents stripe