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]+ 372.18056 184.4
[M+Na]+ 394.16250 195.5
[M+NH4]+ 389.20710 192.3
[M+K]+ 410.13644 188.7
[M-H]- 370.16600 186.2
[M+Na-2H]- 392.14795 187.6
[M]+ 371.17273 186.7
[M]- 371.17383 186.7
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.