CID 45073520

11-demethylbrucine

Structural Information

Molecular Formula
C22H24N2O4
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O
InChI
InChI=1S/C22H24N2O4/c1-27-16-7-13-14(8-15(16)25)24-19(26)9-17-20-12-6-18-22(13,21(20)24)3-4-23(18)10-11(12)2-5-28-17/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1
InChIKey
ZOJKSTMZJYKGGH-QOQMYPBTSA-N
Compound name
(4aR,5aS,8aR,13aS,15aS,15bR)-11-hydroxy-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1736 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18088 186.8
[M+Na]+ 403.16282 193.2
[M-H]- 379.16632 190.0
[M+NH4]+ 398.20742 205.1
[M+K]+ 419.13676 188.1
[M+H-H2O]+ 363.17086 179.5
[M+HCOO]- 425.17180 189.9
[M+CH3COO]- 439.18745 194.1
[M+Na-2H]- 401.14827 187.4
[M]+ 380.17305 185.9
[M]- 380.17415 185.9
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.