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

literature stripe

Patent stripe

patents stripe