PubChemLite - Marlignan j (C26H36O7)

Structural Information

Molecular Formula

SMILES

CCO[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C(=C(C=C13)OC)OC)OC)OC)OC)OC)C)C

InChI

InChI=1S/C26H36O7/c1-10-33-22-15(3)14(2)11-16-12-18(27-4)23(29-6)25(31-8)20(16)21-17(22)13-19(28-5)24(30-7)26(21)32-9/h12-15,22H,10-11H2,1-9H3/t14-,15-,22+/m0/s1

InChIKey

WGJKOWMPHNOEGP-AYSMAOOMSA-N

Compound name

(8R,9S,10S)-8-ethoxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

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]+	461.25338	198.7
[M+Na]+	483.23532	204.1
[M-H]-	459.23882	201.3
[M+NH4]+	478.27992	204.0
[M+K]+	499.20926	204.2
[M+H-H2O]+	443.24336	193.4
[M+HCOO]-	505.24430	205.6
[M+CH3COO]-	519.25995	248.4
[M+Na-2H]-	481.22077	194.0
[M]+	460.24555	204.2
[M]-	460.24665	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.25338

198.7

[M+Na]+

483.23532

204.1

[M-H]-

459.23882

201.3

[M+NH4]+

478.27992

204.0

[M+K]+

499.20926

204.2

[M+H-H2O]+

443.24336

193.4

[M+HCOO]-

505.24430

205.6

[M+CH3COO]-

519.25995

248.4

[M+Na-2H]-

481.22077

194.0

[M]+

460.24555

204.2

[M]-

460.24665

204.2

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

Marlignan j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe