CID 407581

Nsc7519

Structural Information

Molecular Formula
C18H21NO4
SMILES
COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1
InChI
InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3
InChIKey
RNEXSBPDDRJJIY-UHFFFAOYSA-N
Compound name
9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

315.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 169.5
[M+Na]+ 338.13628 177.5
[M-H]- 314.13978 176.4
[M+NH4]+ 333.18088 189.2
[M+K]+ 354.11022 175.7
[M+H-H2O]+ 298.14432 162.8
[M+HCOO]- 360.14526 182.5
[M+CH3COO]- 374.16091 180.9
[M+Na-2H]- 336.12173 172.7
[M]+ 315.14651 172.1
[M]- 315.14761 172.1
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

patents stripe