PubChemLite - Einecs 264-987-1 (C22H27NO4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CCC6)[C@@H](O2)C(=O)CC5)O)C=C1

InChI

InChI=1S/C22H27NO4/c1-26-16-6-5-14-11-17-22(25)8-7-15(24)20-21(22,18(14)19(16)27-20)9-10-23(17)12-13-3-2-4-13/h5-6,13,17,20,25H,2-4,7-12H2,1H3/t17-,20+,21+,22-/m1/s1

InChIKey

ZBAQMFALLMLPSC-KDXIVRHGSA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a-hydroxy-9-methoxy-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]+	370.20128	185.4
[M+Na]+	392.18322	189.1
[M-H]-	368.18672	190.6
[M+NH4]+	387.22782	197.2
[M+K]+	408.15716	188.2
[M+H-H2O]+	352.19126	171.9
[M+HCOO]-	414.19220	191.0
[M+CH3COO]-	428.20785	192.9
[M+Na-2H]-	390.16867	187.0
[M]+	369.19345	192.4
[M]-	369.19455	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.20128

185.4

[M+Na]+

392.18322

189.1

[M-H]-

368.18672

190.6

[M+NH4]+

387.22782

197.2

[M+K]+

408.15716

188.2

[M+H-H2O]+

352.19126

171.9

[M+HCOO]-

414.19220

191.0

[M+CH3COO]-

428.20785

192.9

[M+Na-2H]-

390.16867

187.0

[M]+

369.19345

192.4

[M]-

369.19455

192.4

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

Einecs 264-987-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe