6474-96-0 (C25H27NO4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CCC6=CC=CC=C6)[C@@H](O2)C(=O)CC5)O)C=C1

InChI

InChI=1S/C25H27NO4/c1-29-19-8-7-17-15-20-25(28)11-9-18(27)23-24(25,21(17)22(19)30-23)12-14-26(20)13-10-16-5-3-2-4-6-16/h2-8,20,23,28H,9-15H2,1H3/t20-,23+,24+,25-/m1/s1

InChIKey

MSSJSKXBOBHMMV-AKAGGGOCSA-N

Compound name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	406.201276	195.7
[M+Na]+	428.183218	201.1
[M-H]-	404.186724	201.1
[M+NH4]+	423.227823	212.0
[M+K]+	444.157158	196.1
[M+H-H2O]+	388.191260	184.2
[M+HCOO]-	450.192201	203.0
[M+CH3COO]-	464.207851	203.2
[M+Na-2H]-	426.168666	198.3
[M]+	405.19345142	195.3
[M]-	405.19454858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.201276

195.7

[M+Na]+

428.183218

201.1

[M-H]-

404.186724

201.1

[M+NH4]+

423.227823

212.0

[M+K]+

444.157158

196.1

[M+H-H2O]+

388.191260

184.2

[M+HCOO]-

450.192201

203.0

[M+CH3COO]-

464.207851

203.2

[M+Na-2H]-

426.168666

198.3

[M]+

405.19345142

195.3

[M]-

405.19454858

195.3

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

6474-96-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe