PubChemLite - Neoraucarpan (C23H24O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C(=C1OC)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C

InChI

InChI=1S/C23H24O6/c1-12(2)5-6-13-7-15-21-16(10-26-22(15)23(25-4)20(13)24-3)14-8-18-19(28-11-27-18)9-17(14)29-21/h5,7-9,16,21H,6,10-11H2,1-4H3

InChIKey

XWPFSIAQJJWHLN-UHFFFAOYSA-N

Compound name

16,17-dimethoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene

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]+	397.16458	194.3
[M+Na]+	419.14652	202.7
[M-H]-	395.15002	204.0
[M+NH4]+	414.19112	208.0
[M+K]+	435.12046	202.9
[M+H-H2O]+	379.15456	190.1
[M+HCOO]-	441.15550	206.2
[M+CH3COO]-	455.17115	205.0
[M+Na-2H]-	417.13197	195.0
[M]+	396.15675	202.8
[M]-	396.15785	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16458

194.3

[M+Na]+

419.14652

202.7

[M-H]-

395.15002

204.0

[M+NH4]+

414.19112

208.0

[M+K]+

435.12046

202.9

[M+H-H2O]+

379.15456

190.1

[M+HCOO]-

441.15550

206.2

[M+CH3COO]-

455.17115

205.0

[M+Na-2H]-

417.13197

195.0

[M]+

396.15675

202.8

[M]-

396.15785

202.8

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

Neoraucarpan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe