PubChemLite - (+)-ginsenoside rh4 (C36H60O8)

Structural Information

Molecular Formula

SMILES

CC(=CC/C=C(\C)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C

InChI

InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+

InChIKey

OZTXYFOXQFKYRP-RGVLZGJSSA-N

Compound name

2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	621.43611	249.5
[M+Na]+	643.41805	249.9
[M-H]-	619.42155	247.3
[M+NH4]+	638.46265	259.1
[M+K]+	659.39199	246.5
[M+H-H2O]+	603.42609	246.8
[M+HCOO]-	665.42703	238.6
[M+CH3COO]-	679.44268	262.2
[M+Na-2H]-	641.40350	240.3
[M]+	620.42828	243.5
[M]-	620.42938	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.43611

249.5

[M+Na]+

643.41805

249.9

[M-H]-

619.42155

247.3

[M+NH4]+

638.46265

259.1

[M+K]+

659.39199

246.5

[M+H-H2O]+

603.42609

246.8

[M+HCOO]-

665.42703

238.6

[M+CH3COO]-

679.44268

262.2

[M+Na-2H]-

641.40350

240.3

[M]+

620.42828

243.5

[M]-

620.42938

243.5

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

(+)-ginsenoside rh4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe