CID 135564980

Aki-001

Structural Information

Molecular Formula
C21H24N4O
SMILES
CCN1C2=C(C=C3C(=C2)C4=C(N3)C5=NNC(=C5CCC4)C)C(C1=O)(C)C
InChI
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
InChIKey
AOMMPEGZDRAGRC-UHFFFAOYSA-N
Compound name
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

348.195 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20228 189.9
[M+Na]+ 371.18422 202.3
[M-H]- 347.18772 193.8
[M+NH4]+ 366.22882 208.1
[M+K]+ 387.15816 195.4
[M+H-H2O]+ 331.19226 182.1
[M+HCOO]- 393.19320 202.6
[M+CH3COO]- 407.20885 199.6
[M+Na-2H]- 369.16967 187.5
[M]+ 348.19445 189.6
[M]- 348.19555 189.6
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