PubChemLite - Brucine n-oxide (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC

InChI

InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25?/m0/s1

InChIKey

HHHQMKWPZAYIAE-AWRJASDASA-N

Compound name

(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-oxido-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-6-ium-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]+	411.19145	194.6
[M+Na]+	433.17339	199.8
[M-H]-	409.17689	197.5
[M+NH4]+	428.21799	212.7
[M+K]+	449.14733	190.1
[M+H-H2O]+	393.18143	189.6
[M+HCOO]-	455.18237	197.3
[M+CH3COO]-	469.19802	221.7
[M+Na-2H]-	431.15884	198.0
[M]+	410.18362	192.6
[M]-	410.18472	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19145

194.6

[M+Na]+

433.17339

199.8

[M-H]-

409.17689

197.5

[M+NH4]+

428.21799

212.7

[M+K]+

449.14733

190.1

[M+H-H2O]+

393.18143

189.6

[M+HCOO]-

455.18237

197.3

[M+CH3COO]-

469.19802

221.7

[M+Na-2H]-

431.15884

198.0

[M]+

410.18362

192.6

[M]-

410.18472

192.6

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

Brucine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe