PubChemLite - 3-o-acetylepisamarcandin (C26H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC(C2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C

InChI

InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3

InChIKey

RIPKCRCUFJSKKD-UHFFFAOYSA-N

Compound name

[6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

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]+	443.24281	204.5
[M+Na]+	465.22475	211.3
[M-H]-	441.22825	211.3
[M+NH4]+	460.26935	219.7
[M+K]+	481.19869	209.6
[M+H-H2O]+	425.23279	195.9
[M+HCOO]-	487.23373	214.4
[M+CH3COO]-	501.24938	230.8
[M+Na-2H]-	463.21020	206.7
[M]+	442.23498	207.0
[M]-	442.23608	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.24281

204.5

[M+Na]+

465.22475

211.3

[M-H]-

441.22825

211.3

[M+NH4]+

460.26935

219.7

[M+K]+

481.19869

209.6

[M+H-H2O]+

425.23279

195.9

[M+HCOO]-

487.23373

214.4

[M+CH3COO]-

501.24938

230.8

[M+Na-2H]-

463.21020

206.7

[M]+

442.23498

207.0

[M]-

442.23608

207.0

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

3-o-acetylepisamarcandin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe