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

literature stripe

Patent stripe

patents stripe