PubChemLite - Rubschisantherin (C25H30O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC(=O)C)OC)OC)OC)OC)OCO3

InChI

InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21+/m0/s1

InChIKey

GRHNKVUUWRVFMM-OYMPBJRDSA-N

Compound name

[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-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]+	459.20134	203.4
[M+Na]+	481.18328	208.6
[M-H]-	457.18678	206.9
[M+NH4]+	476.22788	208.4
[M+K]+	497.15722	209.3
[M+H-H2O]+	441.19132	198.7
[M+HCOO]-	503.19226	208.7
[M+CH3COO]-	517.20791	246.9
[M+Na-2H]-	479.16873	198.5
[M]+	458.19351	208.1
[M]-	458.19461	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20134

203.4

[M+Na]+

481.18328

208.6

[M-H]-

457.18678

206.9

[M+NH4]+

476.22788

208.4

[M+K]+

497.15722

209.3

[M+H-H2O]+

441.19132

198.7

[M+HCOO]-

503.19226

208.7

[M+CH3COO]-

517.20791

246.9

[M+Na-2H]-

479.16873

198.5

[M]+

458.19351

208.1

[M]-

458.19461

208.1

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

Rubschisantherin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe