PubChemLite - Marlignan s (C23H28O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC)OCO4)O)OC)OC)OC

InChI

InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)22(27-5)23(28-6)17(13)18-14(20(26-4)12(11)2)9-16-21(19(18)24)30-10-29-16/h8-9,11-12,20,24H,7,10H2,1-6H3/t11-,12-,20+/m0/s1

InChIKey

RCTRTBIRSVYGPR-JOOBJXAISA-N

Compound name

(9S,10S,11R)-3,4,5,11-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol

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]+	417.19078	196.5
[M+Na]+	439.17272	202.1
[M-H]-	415.17622	199.7
[M+NH4]+	434.21732	202.2
[M+K]+	455.14666	202.4
[M+H-H2O]+	399.18076	192.1
[M+HCOO]-	461.18170	201.9
[M+CH3COO]-	475.19735	242.6
[M+Na-2H]-	437.15817	192.5
[M]+	416.18295	200.3
[M]-	416.18405	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

196.5

[M+Na]+

439.17272

202.1

[M-H]-

415.17622

199.7

[M+NH4]+

434.21732

202.2

[M+K]+

455.14666

202.4

[M+H-H2O]+

399.18076

192.1

[M+HCOO]-

461.18170

201.9

[M+CH3COO]-

475.19735

242.6

[M+Na-2H]-

437.15817

192.5

[M]+

416.18295

200.3

[M]-

416.18405

200.3

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

Marlignan s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe