CID 6478568

[(e)-6-(dioxo[?]yl)hex-5-enyl] acetate

Structural Information

Molecular Formula
C22H19N3O4
SMILES
CC(=O)OCCCC/C=C/C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C22H19N3O4/c1-14(26)29-11-5-3-2-4-6-15-7-8-19-16(12-15)20(27)21-24-18-9-10-23-13-17(18)22(28)25(19)21/h4,6-10,12-13H,2-3,5,11H2,1H3/b6-4+
InChIKey
BQUZBNKVHDLPCL-GQCTYLIASA-N
Compound name
[(E)-6-(9,17-dioxo-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-14-yl)hex-5-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.13754 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14482 194.4
[M+Na]+ 412.12676 204.4
[M-H]- 388.13026 196.9
[M+NH4]+ 407.17136 206.6
[M+K]+ 428.10070 197.7
[M+H-H2O]+ 372.13480 184.3
[M+HCOO]- 434.13574 210.6
[M+CH3COO]- 448.15139 222.0
[M+Na-2H]- 410.11221 197.0
[M]+ 389.13699 200.9
[M]- 389.13809 200.9
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.