1-deoxo-1,10-dehydrosalvinorin a (C23H28O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3(C2=C1)C)C4=COC=C4)C)C(=O)OC

InChI

InChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3/t15-,16-,17-,18-,22-,23-/m0/s1

InChIKey

LGPPYXADNWRSLF-MPQCOTKXSA-N

Compound name

methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate

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]+	417.190776	195.1
[M+Na]+	439.172718	200.6
[M-H]-	415.176224	203.7
[M+NH4]+	434.217323	210.1
[M+K]+	455.146658	201.0
[M+H-H2O]+	399.180760	189.0
[M+HCOO]-	461.181701	205.5
[M+CH3COO]-	475.197351	225.5
[M+Na-2H]-	437.158166	195.2
[M]+	416.18295142	197.6
[M]-	416.18404858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.190776

195.1

[M+Na]+

439.172718

200.6

[M-H]-

415.176224

203.7

[M+NH4]+

434.217323

210.1

[M+K]+

455.146658

201.0

[M+H-H2O]+

399.180760

189.0

[M+HCOO]-

461.181701

205.5

[M+CH3COO]-

475.197351

225.5

[M+Na-2H]-

437.158166

195.2

[M]+

416.18295142

197.6

[M]-

416.18404858

197.6

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

1-deoxo-1,10-dehydrosalvinorin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe