CID 9817550

Variolin b

Structural Information

Molecular Formula
C14H11N7O
SMILES
C1=CNC2=C(C1=O)C(=C3N2C(=NC=C3)N)C4=NC(=NC=C4)N
InChI
InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
InChIKey
RTHKPHCVZVYDFN-UHFFFAOYSA-N
Compound name
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),4,8,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

7635
Patents

293.1025 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10978 167.0
[M+Na]+ 316.09172 180.0
[M-H]- 292.09522 169.2
[M+NH4]+ 311.13632 178.2
[M+K]+ 332.06566 171.8
[M+H-H2O]+ 276.09976 157.1
[M+HCOO]- 338.10070 185.9
[M+CH3COO]- 352.11635 177.7
[M+Na-2H]- 314.07717 174.5
[M]+ 293.10195 166.4
[M]- 293.10305 166.4
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