CID 211119

Benzo(6,7)cyclohept(1,2,3-ij)isoquinoline-1,11-diol, 4,5,6,6a,7,8-hexahydro-6-methyl-2,10,12-trimethoxy-, (s)-

Structural Information

Molecular Formula
C21H25NO5
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CCC4=CC(=C(C(=C43)OC)O)OC)O)OC
InChI
InChI=1S/C21H25NO5/c1-22-8-7-12-10-14(25-2)19(23)18-16(12)13(22)6-5-11-9-15(26-3)20(24)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-/m0/s1
InChIKey
JCWDQBQBVNMMNK-ZDUSSCGKSA-N
Compound name
(10S)-3,5,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-4,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 188.9
[M+Na]+ 394.162498 196.5
[M-H]- 370.166004 192.5
[M+NH4]+ 389.207103 202.1
[M+K]+ 410.136438 197.3
[M+H-H2O]+ 354.170540 182.7
[M+HCOO]- 416.171481 200.6
[M+CH3COO]- 430.187131 220.3
[M+Na-2H]- 392.147946 191.0
[M]+ 371.17273142 190.8
[M]- 371.17382858 190.8
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

No patent data available for this compound.