CID 513596

5h-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-5-ol, 6,7,7a,8-tetrahydro-8-methoxy-7-methyl-, (5r,7ar,8s)-

Structural Information

Molecular Formula
C19H19NO4
SMILES
CN1C[C@@H](C2=CC3=C(C4=C2[C@@H]1[C@H](C5=CC=CC=C54)OC)OCO3)O
InChI
InChI=1S/C19H19NO4/c1-20-8-13(21)12-7-14-19(24-9-23-14)16-10-5-3-4-6-11(10)18(22-2)17(20)15(12)16/h3-7,13,17-18,21H,8-9H2,1-2H3/t13-,17+,18-/m0/s1
InChIKey
VRWZVPYPKSHTEU-VHSSKADRSA-N
Compound name
(9R,12R,13S)-13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.1314 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 173.1
[M+Na]+ 348.12062 181.8
[M-H]- 324.12412 178.2
[M+NH4]+ 343.16522 188.9
[M+K]+ 364.09456 179.2
[M+H-H2O]+ 308.12866 165.5
[M+HCOO]- 370.12960 183.9
[M+CH3COO]- 384.14525 183.7
[M+Na-2H]- 346.10607 177.6
[M]+ 325.13085 176.0
[M]- 325.13195 176.0
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.