7-o-acetylsalutaridinol(1+) (C21H25NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CCN3C)C=C1OC)C(=C(C=C4)OC)O

InChI

InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1

InChIKey

DNOMLUPMYHAJIY-KUDFPVQQSA-N

Compound name

[(1S,9R,12S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-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]+	372.180556	187.9
[M+Na]+	394.162498	195.0
[M-H]-	370.166004	191.2
[M+NH4]+	389.207103	203.0
[M+K]+	410.136438	191.8
[M+H-H2O]+	354.170540	178.9
[M+HCOO]-	416.171481	199.3
[M+CH3COO]-	430.187131	219.9
[M+Na-2H]-	392.147946	190.3
[M]+	371.17273142	190.6
[M]-	371.17382858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.180556

187.9

[M+Na]+

394.162498

195.0

[M-H]-

370.166004

191.2

[M+NH4]+

389.207103

203.0

[M+K]+

410.136438

191.8

[M+H-H2O]+

354.170540

178.9

[M+HCOO]-

416.171481

199.3

[M+CH3COO]-

430.187131

219.9

[M+Na-2H]-

392.147946

190.3

[M]+

371.17273142

190.6

[M]-

371.17382858

190.6

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

7-o-acetylsalutaridinol(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe