PubChemLite - Rot-2'-enonate (C23H24O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C

InChI

InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1

InChIKey

GBVCHRDRVDOMQV-RTWAWAEBSA-N

Compound name

(6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-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]+	397.16458	193.6
[M+Na]+	419.14652	207.4
[M+NH4]+	414.19112	200.5
[M+K]+	435.12046	201.0
[M-H]-	395.15002	198.5
[M+Na-2H]-	417.13197	194.0
[M]+	396.15675	197.0
[M]-	396.15785	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16458

193.6

[M+Na]+

419.14652

207.4

[M+NH4]+

414.19112

200.5

[M+K]+

435.12046

201.0

[M-H]-

395.15002

198.5

[M+Na-2H]-

417.13197

194.0

[M]+

396.15675

197.0

[M]-

396.15785

197.0

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

Rot-2'-enonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe