PubChemLite - Marlignan e (C24H30O8)

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)O)OC)OC)OC)OC)O

InChI

InChI=1S/C24H30O8/c1-11-8-14-9-16(26)21(28-4)23(30-6)18(14)19-15(20(12(11)2)32-13(3)25)10-17(27)22(29-5)24(19)31-7/h9-12,20,26-27H,8H2,1-7H3/t11-,12-,20+/m0/s1

InChIKey

NUGNMKCLSNSPDK-JOOBJXAISA-N

Compound name

[(8R,9S,10S)-5,14-dihydroxy-3,4,15,16-tetramethoxy-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]+	447.20134	194.0
[M+Na]+	469.18328	199.4
[M-H]-	445.18678	195.7
[M+NH4]+	464.22788	198.9
[M+K]+	485.15722	199.4
[M+H-H2O]+	429.19132	189.3
[M+HCOO]-	491.19226	199.7
[M+CH3COO]-	505.20791	245.0
[M+Na-2H]-	467.16873	189.3
[M]+	446.19351	197.8
[M]-	446.19461	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20134

194.0

[M+Na]+

469.18328

199.4

[M-H]-

445.18678

195.7

[M+NH4]+

464.22788

198.9

[M+K]+

485.15722

199.4

[M+H-H2O]+

429.19132

189.3

[M+HCOO]-

491.19226

199.7

[M+CH3COO]-

505.20791

245.0

[M+Na-2H]-

467.16873

189.3

[M]+

446.19351

197.8

[M]-

446.19461

197.8

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

Marlignan e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe