Dtxsid20515949 (C20H23NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]12CCC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C

InChI

InChI=1S/C20H23NO5/c1-11(22)26-20-7-6-13(23)18-19(20)8-9-21(2)15(20)10-12-4-5-14(24-3)17(25-18)16(12)19/h4-5,15,18H,6-10H2,1-3H3/t15-,18+,19+,20+/m1/s1

InChIKey

NZZWLZFHCRDHAZ-TTYHFUOFSA-N

Compound name

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

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]+	358.164896	180.4
[M+Na]+	380.146838	187.0
[M-H]-	356.150344	184.5
[M+NH4]+	375.191443	200.0
[M+K]+	396.120778	184.7
[M+H-H2O]+	340.154880	171.9
[M+HCOO]-	402.155821	189.0
[M+CH3COO]-	416.171471	189.8
[M+Na-2H]-	378.132286	183.9
[M]+	357.15707142	183.1
[M]-	357.15816858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.164896

180.4

[M+Na]+

380.146838

187.0

[M-H]-

356.150344

184.5

[M+NH4]+

375.191443

200.0

[M+K]+

396.120778

184.7

[M+H-H2O]+

340.154880

171.9

[M+HCOO]-

402.155821

189.0

[M+CH3COO]-

416.171471

189.8

[M+Na-2H]-

378.132286

183.9

[M]+

357.15707142

183.1

[M]-

357.15816858

183.1

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

Dtxsid20515949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe