CID 11176685

Avanbulin

Structural Information

Molecular Formula
C20H17N7O2
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)N)C4=NON=C4NCCC#N
InChI
InChI=1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
InChIKey
LSFOZQQVTWFMNS-UHFFFAOYSA-N
Compound name
3-[[4-[1-[2-(4-aminophenyl)-2-oxoethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

118
Patents

387.14438 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15166 189.6
[M+Na]+ 410.13360 199.3
[M-H]- 386.13710 192.8
[M+NH4]+ 405.17820 195.7
[M+K]+ 426.10754 192.4
[M+H-H2O]+ 370.14164 170.9
[M+HCOO]- 432.14258 205.9
[M+CH3COO]- 446.15823 196.7
[M+Na-2H]- 408.11905 190.6
[M]+ 387.14383 186.7
[M]- 387.14493 186.7
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