PubChemLite - (+)-epiexcelsin (C22H22O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6

InChI

InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3/t13-,14-,19-,20+/m0/s1

InChIKey

KDZZYNRHNQOKQW-WZBLMQSHSA-N

Compound name

6-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole

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]+	415.13875	186.1
[M+Na]+	437.12069	193.9
[M-H]-	413.12419	202.8
[M+NH4]+	432.16529	198.4
[M+K]+	453.09463	198.0
[M+H-H2O]+	397.12873	188.5
[M+HCOO]-	459.12967	199.6
[M+CH3COO]-	473.14532	198.2
[M+Na-2H]-	435.10614	183.9
[M]+	414.13092	195.4
[M]-	414.13202	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

186.1

[M+Na]+

437.12069

193.9

[M-H]-

413.12419

202.8

[M+NH4]+

432.16529

198.4

[M+K]+

453.09463

198.0

[M+H-H2O]+

397.12873

188.5

[M+HCOO]-

459.12967

199.6

[M+CH3COO]-

473.14532

198.2

[M+Na-2H]-

435.10614

183.9

[M]+

414.13092

195.4

[M]-

414.13202

195.4

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

(+)-epiexcelsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe