11-demethylbrucine (C22H24N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	381.180876	186.8
[M+Na]+	403.162818	193.2
[M-H]-	379.166324	190.0
[M+NH4]+	398.207423	205.1
[M+K]+	419.136758	188.1
[M+H-H2O]+	363.170860	179.5
[M+HCOO]-	425.171801	189.9
[M+CH3COO]-	439.187451	194.1
[M+Na-2H]-	401.148266	187.4
[M]+	380.17305142	185.9
[M]-	380.17414858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.180876

186.8

[M+Na]+

403.162818

193.2

[M-H]-

379.166324

190.0

[M+NH4]+

398.207423

205.1

[M+K]+

419.136758

188.1

[M+H-H2O]+

363.170860

179.5

[M+HCOO]-

425.171801

189.9

[M+CH3COO]-

439.187451

194.1

[M+Na-2H]-

401.148266

187.4

[M]+

380.17305142

185.9

[M]-

380.17414858

185.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

11-demethylbrucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe