PubChemLite - Marlignan i (C26H34O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OC(=O)C)OC)OC)OC)OC)OC)OC

InChI

InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(14(13)2)34-15(3)27)12-19(29-5)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3/t13-,14-,22+/m0/s1

InChIKey

ISLQVAYBODUVGJ-FBJOKTGGSA-N

Compound name

[(8R,9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 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]+	475.23265	199.8
[M+Na]+	497.21459	205.1
[M-H]-	473.21809	202.5
[M+NH4]+	492.25919	204.8
[M+K]+	513.18853	205.5
[M+H-H2O]+	457.22263	194.6
[M+HCOO]-	519.22357	206.4
[M+CH3COO]-	533.23922	249.2
[M+Na-2H]-	495.20004	194.8
[M]+	474.22482	205.3
[M]-	474.22592	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23265

199.8

[M+Na]+

497.21459

205.1

[M-H]-

473.21809

202.5

[M+NH4]+

492.25919

204.8

[M+K]+

513.18853

205.5

[M+H-H2O]+

457.22263

194.6

[M+HCOO]-

519.22357

206.4

[M+CH3COO]-

533.23922

249.2

[M+Na-2H]-

495.20004

194.8

[M]+

474.22482

205.3

[M]-

474.22592

205.3

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

Marlignan i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe