PubChemLite - 63868-40-6 (C22H29NO3)

Structural Information

Molecular Formula

SMILES

CCCCC[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C

InChI

InChI=1S/C22H29NO3/c1-3-4-5-10-22-18(25)9-7-15-16-13-14-6-8-17(24)20(26-22)19(14)21(15,22)11-12-23(16)2/h6,8,15-16,24H,3-5,7,9-13H2,1-2H3/t15-,16+,21-,22-/m0/s1

InChIKey

ZFMDJGSUUHEIDU-KFVVBQDRSA-N

Compound name

(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7a-pentyl-2,4,4a,5,6,13-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]+	356.22203	185.9
[M+Na]+	378.20397	191.7
[M-H]-	354.20747	188.2
[M+NH4]+	373.24857	205.2
[M+K]+	394.17791	186.6
[M+H-H2O]+	338.21201	176.9
[M+HCOO]-	400.21295	192.9
[M+CH3COO]-	414.22860	194.1
[M+Na-2H]-	376.18942	188.2
[M]+	355.21420	185.8
[M]-	355.21530	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.22203

185.9

[M+Na]+

378.20397

191.7

[M-H]-

354.20747

188.2

[M+NH4]+

373.24857

205.2

[M+K]+

394.17791

186.6

[M+H-H2O]+

338.21201

176.9

[M+HCOO]-

400.21295

192.9

[M+CH3COO]-

414.22860

194.1

[M+Na-2H]-

376.18942

188.2

[M]+

355.21420

185.8

[M]-

355.21530

185.8

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

63868-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe