CID 5321317

Sinactine

Structural Information

Molecular Formula
C20H21NO4
SMILES
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC
InChI
InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
InChIKey
UWEHVAXMSWXKRW-UHFFFAOYSA-N
Compound name
16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

339.14706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 176.3
[M+Na]+ 362.13628 184.2
[M-H]- 338.13978 182.8
[M+NH4]+ 357.18088 191.5
[M+K]+ 378.11022 181.9
[M+H-H2O]+ 322.14432 167.9
[M+HCOO]- 384.14526 188.3
[M+CH3COO]- 398.16091 186.7
[M+Na-2H]- 360.12173 180.8
[M]+ 339.14651 178.9
[M]- 339.14761 178.9
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.