PubChemLite - Asnovolin k (C26H36O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=C(C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(=O)OC2(C)C)C

InChI

InChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1

InChIKey

YQWBCSIREWBSHS-MNKLQMRISA-N

Compound name

methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-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]+	445.25848	194.5
[M+Na]+	467.24042	202.5
[M-H]-	443.24392	203.7
[M+NH4]+	462.28502	212.6
[M+K]+	483.21436	202.7
[M+H-H2O]+	427.24846	190.3
[M+HCOO]-	489.24940	202.9
[M+CH3COO]-	503.26505	234.3
[M+Na-2H]-	465.22587	195.1
[M]+	444.25065	195.4
[M]-	444.25175	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

194.5

[M+Na]+

467.24042

202.5

[M-H]-

443.24392

203.7

[M+NH4]+

462.28502

212.6

[M+K]+

483.21436

202.7

[M+H-H2O]+

427.24846

190.3

[M+HCOO]-

489.24940

202.9

[M+CH3COO]-

503.26505

234.3

[M+Na-2H]-

465.22587

195.1

[M]+

444.25065

195.4

[M]-

444.25175

195.4

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

Asnovolin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe