CID 377155

Nsc658357

Structural Information

Molecular Formula
C19H18N4O
SMILES
CCN1CCN=C2C3=C(C=CC(=C3)OC)N4C=NC5=C4C2=C1C=C5
InChI
InChI=1S/C19H18N4O/c1-3-22-9-8-20-18-13-10-12(24-2)4-6-15(13)23-11-21-14-5-7-16(22)17(18)19(14)23/h4-7,10-11H,3,8-9H2,1-2H3
InChIKey
RRXXWKSYGYUDSY-UHFFFAOYSA-N
Compound name
15-ethyl-4-methoxy-8,10,15,18-tetrazapentacyclo[9.7.2.02,7.08,20.014,19]icosa-1(18),2(7),3,5,9,11(20),12,14(19)-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14807 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15535 179.1
[M+Na]+ 341.13729 191.7
[M-H]- 317.14079 182.9
[M+NH4]+ 336.18189 194.6
[M+K]+ 357.11123 187.5
[M+H-H2O]+ 301.14533 169.6
[M+HCOO]- 363.14627 194.9
[M+CH3COO]- 377.16192 189.9
[M+Na-2H]- 339.12274 186.7
[M]+ 318.14752 183.9
[M]- 318.14862 183.9
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.