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 187.2
[M+Na]+ 394.16250 194.6
[M-H]- 370.16600 192.4
[M+NH4]+ 389.20710 201.9
[M+K]+ 410.13644 195.1
[M+H-H2O]+ 354.17054 179.8
[M+HCOO]- 416.17148 199.6
[M+CH3COO]- 430.18713 220.2
[M+Na-2H]- 392.14795 189.7
[M]+ 371.17273 187.8
[M]- 371.17383 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.