PubChemLite - Cordyol a (C21H26O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC)O)O)O

InChI

InChI=1S/C21H26O8/c1-11-4-13(23)8-14(5-11)27-15-6-12(2)7-16(9-15)28-21-19(25)18(24)20(26-3)17(10-22)29-21/h4-9,17-25H,10H2,1-3H3/t17-,18-,19-,20-,21-/m1/s1

InChIKey

PUHNSHIZDKMEGM-PFAUGDHASA-N

Compound name

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methoxyoxane-3,4-diol

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]+	407.17006	195.0
[M+Na]+	429.15200	200.9
[M-H]-	405.15550	200.7
[M+NH4]+	424.19660	201.9
[M+K]+	445.12594	199.5
[M+H-H2O]+	389.16004	186.0
[M+HCOO]-	451.16098	208.1
[M+CH3COO]-	465.17663	219.0
[M+Na-2H]-	427.13745	192.9
[M]+	406.16223	197.8
[M]-	406.16333	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.17006

195.0

[M+Na]+

429.15200

200.9

[M-H]-

405.15550

200.7

[M+NH4]+

424.19660

201.9

[M+K]+

445.12594

199.5

[M+H-H2O]+

389.16004

186.0

[M+HCOO]-

451.16098

208.1

[M+CH3COO]-

465.17663

219.0

[M+Na-2H]-

427.13745

192.9

[M]+

406.16223

197.8

[M]-

406.16333

197.8

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

Cordyol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe