PubChemLite - Asnovolin j (C26H38O5)

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)C2(C)C)C

InChI

InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)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)31-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1

InChIKey

XKJJMXDQESYKLS-IGZQQFENSA-N

Compound name

methyl (3S,3'aR,4S,4'S,4aS,5'S,8aR)-3,3'a,4',4a,7',8,8-heptamethyl-6',7-dioxospiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-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]+	431.27918	195.1
[M+Na]+	453.26112	203.5
[M-H]-	429.26462	202.2
[M+NH4]+	448.30572	216.5
[M+K]+	469.23506	200.7
[M+H-H2O]+	413.26916	190.7
[M+HCOO]-	475.27010	202.9
[M+CH3COO]-	489.28575	233.6
[M+Na-2H]-	451.24657	194.2
[M]+	430.27135	196.0
[M]-	430.27245	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.27918

195.1

[M+Na]+

453.26112

203.5

[M-H]-

429.26462

202.2

[M+NH4]+

448.30572

216.5

[M+K]+

469.23506

200.7

[M+H-H2O]+

413.26916

190.7

[M+HCOO]-

475.27010

202.9

[M+CH3COO]-

489.28575

233.6

[M+Na-2H]-

451.24657

194.2

[M]+

430.27135

196.0

[M]-

430.27245

196.0

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

Asnovolin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe