PubChemLite - Sikkimotoxin (C23H26O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O

InChI

InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1

InChIKey

JQNGRAVMNACCCG-MGNXDGSBSA-N

Compound name

(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

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]+	431.17006	198.7
[M+Na]+	453.15200	207.1
[M-H]-	429.15550	207.3
[M+NH4]+	448.19660	210.9
[M+K]+	469.12594	206.4
[M+H-H2O]+	413.16004	191.4
[M+HCOO]-	475.16098	214.5
[M+CH3COO]-	489.17663	231.0
[M+Na-2H]-	451.13745	197.8
[M]+	430.16223	208.0
[M]-	430.16333	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17006

198.7

[M+Na]+

453.15200

207.1

[M-H]-

429.15550

207.3

[M+NH4]+

448.19660

210.9

[M+K]+

469.12594

206.4

[M+H-H2O]+

413.16004

191.4

[M+HCOO]-

475.16098

214.5

[M+CH3COO]-

489.17663

231.0

[M+Na-2H]-

451.13745

197.8

[M]+

430.16223

208.0

[M]-

430.16333

208.0

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

Sikkimotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe