Hypochoeroside a (C21H32O9)

Structural Information

Molecular Formula

SMILES

CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)O)/C)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+

InChIKey

CPKWYFUGBHLPGR-SXFWLWNESA-N

Compound name

(6E,10E)-9-hydroxy-3,6,10-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-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]+	429.211896	198.3
[M+Na]+	451.193838	203.1
[M-H]-	427.197344	198.5
[M+NH4]+	446.238443	203.3
[M+K]+	467.167778	202.9
[M+H-H2O]+	411.201880	197.0
[M+HCOO]-	473.202821	203.8
[M+CH3COO]-	487.218471	219.2
[M+Na-2H]-	449.179286	191.9
[M]+	428.20407142	195.5
[M]-	428.20516858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.211896

198.3

[M+Na]+

451.193838

203.1

[M-H]-

427.197344

198.5

[M+NH4]+

446.238443

203.3

[M+K]+

467.167778

202.9

[M+H-H2O]+

411.201880

197.0

[M+HCOO]-

473.202821

203.8

[M+CH3COO]-

487.218471

219.2

[M+Na-2H]-

449.179286

191.9

[M]+

428.20407142

195.5

[M]-

428.20516858

195.5

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

Hypochoeroside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe