PubChemLite - Rotenol (C23H24O6)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC2=C(O1)C=CC(=C2O)C(=O)C3CCOC4=CC(=C(C=C34)OC)OC

InChI

InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13?,18-/m1/s1

InChIKey

PNGWMVLNWUQYJN-PQJIZZRHSA-N

Compound name

(6,7-dimethoxy-3,4-dihydro-2H-chromen-4-yl)-[(2R)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methanone

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	193.8
[M+Na]+	419.14652	200.3
[M-H]-	395.15002	202.2
[M+NH4]+	414.19112	205.4
[M+K]+	435.12046	199.0
[M+H-H2O]+	379.15456	186.9
[M+HCOO]-	441.15550	206.8
[M+CH3COO]-	455.17115	224.0
[M+Na-2H]-	417.13197	192.4
[M]+	396.15675	197.7
[M]-	396.15785	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16458

193.8

[M+Na]+

419.14652

200.3

[M-H]-

395.15002

202.2

[M+NH4]+

414.19112

205.4

[M+K]+

435.12046

199.0

[M+H-H2O]+

379.15456

186.9

[M+HCOO]-

441.15550

206.8

[M+CH3COO]-

455.17115

224.0

[M+Na-2H]-

417.13197

192.4

[M]+

396.15675

197.7

[M]-

396.15785

197.7

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

Rotenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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