CID 46173814

Isoandrocymbine

Structural Information

Molecular Formula
C21H25NO5
SMILES
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCC4=CC(=C(C(=C34)OC)OC)O)OC
InChI
InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1
InChIKey
IJGDMFUAWANQSX-LHSJRXKWSA-N
Compound name
(1R,10S)-5-hydroxy-3,4,14-trimethoxy-18-methyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

371.17328 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 187.2
[M+Na]+ 394.162498 194.6
[M-H]- 370.166004 192.4
[M+NH4]+ 389.207103 201.9
[M+K]+ 410.136438 195.1
[M+H-H2O]+ 354.170540 179.8
[M+HCOO]- 416.171481 199.6
[M+CH3COO]- 430.187131 220.2
[M+Na-2H]- 392.147946 189.7
[M]+ 371.17273142 187.8
[M]- 371.17382858 187.8
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.