Asnovolin i (C25H34O6)

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)O)C)C)(CCC(=O)OC2(C)C)C

InChI

InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/t13-,16-,23+,24-,25-/m0/s1

InChIKey

CQIYAXMUJHIADR-CQOOHDILSA-N

Compound name

(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-carboxylic acid

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]+	431.242806	191.8
[M+Na]+	453.224748	199.8
[M-H]-	429.228254	199.9
[M+NH4]+	448.269353	209.8
[M+K]+	469.198688	199.6
[M+H-H2O]+	413.232790	188.1
[M+HCOO]-	475.233731	199.1
[M+CH3COO]-	489.249381	230.3
[M+Na-2H]-	451.210196	192.5
[M]+	430.23498142	191.0
[M]-	430.23607858	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

191.8

[M+Na]+

453.224748

199.8

[M-H]-

429.228254

199.9

[M+NH4]+

448.269353

209.8

[M+K]+

469.198688

199.6

[M+H-H2O]+

413.232790

188.1

[M+HCOO]-

475.233731

199.1

[M+CH3COO]-

489.249381

230.3

[M+Na-2H]-

451.210196

192.5

[M]+

430.23498142

191.0

[M]-

430.23607858

191.0

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

Asnovolin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe