PubChemLite - Ginsenosides (C30H52O2)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C

InChI

InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1

InChIKey

NLHQJXWYMZLQJY-SWIZOJJJSA-N

Compound name

(3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	445.40401	216.2
[M+Na]+	467.38595	218.9
[M-H]-	443.38945	216.2
[M+NH4]+	462.43055	236.9
[M+K]+	483.35989	212.0
[M+H-H2O]+	427.39399	211.5
[M+HCOO]-	489.39493	216.2
[M+CH3COO]-	503.41058	233.2
[M+Na-2H]-	465.37140	212.8
[M]+	444.39618	209.6
[M]-	444.39728	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

216.2

[M+Na]+

467.38595

218.9

[M-H]-

443.38945

216.2

[M+NH4]+

462.43055

236.9

[M+K]+

483.35989

212.0

[M+H-H2O]+

427.39399

211.5

[M+HCOO]-

489.39493

216.2

[M+CH3COO]-

503.41058

233.2

[M+Na-2H]-

465.37140

212.8

[M]+

444.39618

209.6

[M]-

444.39728

209.6

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

Ginsenosides

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe