CID 189219

Ascididemin

Structural Information

Molecular Formula
C18H9N3O
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3)C5=C(C=CC=N5)C(=O)C4=N2
InChI
InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H
InChIKey
BTAIBIXHXSXUFN-UHFFFAOYSA-N
Compound name
2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

77
Patents

283.07455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08183 164.3
[M+Na]+ 306.06377 176.3
[M-H]- 282.06727 167.2
[M+NH4]+ 301.10837 179.8
[M+K]+ 322.03771 168.6
[M+H-H2O]+ 266.07181 152.9
[M+HCOO]- 328.07275 180.5
[M+CH3COO]- 342.08840 175.5
[M+Na-2H]- 304.04922 176.8
[M]+ 283.07400 167.0
[M]- 283.07510 167.0
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