PubChemLite - 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]+	417.19078	195.1
[M+Na]+	439.17272	200.6
[M-H]-	415.17622	203.7
[M+NH4]+	434.21732	210.1
[M+K]+	455.14666	201.0
[M+H-H2O]+	399.18076	189.0
[M+HCOO]-	461.18170	205.5
[M+CH3COO]-	475.19735	225.5
[M+Na-2H]-	437.15817	195.2
[M]+	416.18295	197.6
[M]-	416.18405	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

195.1

[M+Na]+

439.17272

200.6

[M-H]-

415.17622

203.7

[M+NH4]+

434.21732

210.1

[M+K]+

455.14666

201.0

[M+H-H2O]+

399.18076

189.0

[M+HCOO]-

461.18170

205.5

[M+CH3COO]-

475.19735

225.5

[M+Na-2H]-

437.15817

195.2

[M]+

416.18295

197.6

[M]-

416.18405

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