CID 6478570

[(e)-6-hydroxyhex-1-enyl][?]dione

Structural Information

Molecular Formula
C20H17N3O3
SMILES
C1=CC2=C(C=C1/C=C/CCCCO)C(=O)C3=NC4=C(C=NC=C4)C(=O)N23
InChI
InChI=1S/C20H17N3O3/c24-10-4-2-1-3-5-13-6-7-17-14(11-13)18(25)19-22-16-8-9-21-12-15(16)20(26)23(17)19/h3,5-9,11-12,24H,1-2,4,10H2/b5-3+
InChIKey
UODIGHCUDAZCKO-HWKANZROSA-N
Compound name
14-[(E)-6-hydroxyhex-1-enyl]-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12698 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13426 183.5
[M+Na]+ 370.11620 194.5
[M-H]- 346.11970 185.1
[M+NH4]+ 365.16080 197.1
[M+K]+ 386.09014 186.6
[M+H-H2O]+ 330.12424 174.1
[M+HCOO]- 392.12518 199.7
[M+CH3COO]- 406.14083 193.4
[M+Na-2H]- 368.10165 187.8
[M]+ 347.12643 187.7
[M]- 347.12753 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.