CID 390989

Kuanoniamine a

Structural Information

Molecular Formula
C16H7N3OS
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3)C5=C(C(=O)C4=N2)SC=N5
InChI
InChI=1S/C16H7N3OS/c20-15-13-11-9(8-3-1-2-4-10(8)19-13)5-6-17-12(11)14-16(15)21-7-18-14/h1-7H
InChIKey
SABDUJMZZVLRAS-UHFFFAOYSA-N
Compound name
4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),5,8,10,12(20),13,15,17-nonaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

289.03098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.03826 160.9
[M+Na]+ 312.02020 174.9
[M-H]- 288.02370 164.9
[M+NH4]+ 307.06480 179.6
[M+K]+ 327.99414 168.0
[M+H-H2O]+ 272.02824 153.1
[M+HCOO]- 334.02918 174.8
[M+CH3COO]- 348.04483 173.4
[M+Na-2H]- 310.00565 169.4
[M]+ 289.03043 167.4
[M]- 289.03153 167.4
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