CID 463549

Chembl144851

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)N4CCC(C4)O
InChI
InChI=1S/C18H21N5O2/c1-3-23-16-13(5-4-7-19-16)18(25)21-15-11(2)9-14(20-17(15)23)22-8-6-12(24)10-22/h4-5,7,9,12,24H,3,6,8,10H2,1-2H3,(H,21,25)
InChIKey
YFMXPUKJKBLXBS-UHFFFAOYSA-N
Compound name
2-ethyl-5-(3-hydroxypyrrolidin-1-yl)-7-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

1
References

2
Patents

339.16953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 186.3
[M+Na]+ 362.15875 195.0
[M-H]- 338.16225 187.8
[M+NH4]+ 357.20335 195.4
[M+K]+ 378.13269 191.4
[M+H-H2O]+ 322.16679 174.8
[M+HCOO]- 384.16773 196.0
[M+CH3COO]- 398.18338 193.9
[M+Na-2H]- 360.14420 186.2
[M]+ 339.16898 181.5
[M]- 339.17008 181.5
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.