PubChemLite - Asnovolin a (C26H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O6/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/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1

InChIKey

GUSKPTPZRRTGAQ-IGZQQFENSA-N

Compound name

methyl (3'aR,4'S,5'S,5aS,6S,7S,9aR)-1,1,3'a,4',5a,7,7'-heptamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-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]+	447.27413	195.2
[M+Na]+	469.25607	202.3
[M-H]-	445.25957	203.9
[M+NH4]+	464.30067	213.2
[M+K]+	485.23001	202.4
[M+H-H2O]+	429.26411	191.2
[M+HCOO]-	491.26505	202.2
[M+CH3COO]-	505.28070	234.7
[M+Na-2H]-	467.24152	195.0
[M]+	446.26630	194.7
[M]-	446.26740	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27413

195.2

[M+Na]+

469.25607

202.3

[M-H]-

445.25957

203.9

[M+NH4]+

464.30067

213.2

[M+K]+

485.23001

202.4

[M+H-H2O]+

429.26411

191.2

[M+HCOO]-

491.26505

202.2

[M+CH3COO]-

505.28070

234.7

[M+Na-2H]-

467.24152

195.0

[M]+

446.26630

194.7

[M]-

446.26740

194.7

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

Asnovolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe