CID 15956287

Schembl8701057

Structural Information

Molecular Formula
C20H19N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=C(NC=C4)C(=O)C)C
InChI
InChI=1S/C20H19N5O2/c1-4-25-18-14(6-5-10-22-18)20(27)24(3)16-8-7-15(23-19(16)25)13-9-11-21-17(13)12(2)26/h5-11,21H,4H2,1-3H3
InChIKey
NLFCXRGPUBXPCY-UHFFFAOYSA-N
Compound name
5-(2-acetyl-1H-pyrrol-3-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16115 190.6
[M+Na]+ 384.14309 200.8
[M-H]- 360.14659 194.0
[M+NH4]+ 379.18769 199.6
[M+K]+ 400.11703 197.4
[M+H-H2O]+ 344.15113 179.1
[M+HCOO]- 406.15207 203.1
[M+CH3COO]- 420.16772 199.1
[M+Na-2H]- 382.12854 191.0
[M]+ 361.15332 189.6
[M]- 361.15442 189.6
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