CID 505856

Schembl12290178

Structural Information

Molecular Formula
C19H17N3O3
SMILES
CC(C)C(C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O)OC
InChI
InChI=1S/C19H17N3O3/c1-10(2)17(25-3)11-4-5-15-12(8-11)16(23)18-21-14-6-7-20-9-13(14)19(24)22(15)18/h4-10,17H,1-3H3
InChIKey
HGXNBRRIBIJESI-UHFFFAOYSA-N
Compound name
14-(1-methoxy-2-methylpropyl)-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

335.12698 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13426 179.5
[M+Na]+ 358.11620 190.2
[M-H]- 334.11970 182.7
[M+NH4]+ 353.16080 194.1
[M+K]+ 374.09014 185.0
[M+H-H2O]+ 318.12424 170.4
[M+HCOO]- 380.12518 195.3
[M+CH3COO]- 394.14083 190.1
[M+Na-2H]- 356.10165 182.5
[M]+ 335.12643 184.7
[M]- 335.12753 184.7
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