PubChemLite - Ecliptasaponin d (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

InChIKey

WYDPEADEZMZKNM-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	635.41538	249.3
[M+Na]+	657.39732	251.7
[M-H]-	633.40082	247.5
[M+NH4]+	652.44192	260.5
[M+K]+	673.37126	250.8
[M+H-H2O]+	617.40536	241.4
[M+HCOO]-	679.40630	235.2
[M+CH3COO]-	693.42195	263.9
[M+Na-2H]-	655.38277	246.9
[M]+	634.40755	243.5
[M]-	634.40865	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

249.3

[M+Na]+

657.39732

251.7

[M-H]-

633.40082

247.5

[M+NH4]+

652.44192

260.5

[M+K]+

673.37126

250.8

[M+H-H2O]+

617.40536

241.4

[M+HCOO]-

679.40630

235.2

[M+CH3COO]-

693.42195

263.9

[M+Na-2H]-

655.38277

246.9

[M]+

634.40755

243.5

[M]-

634.40865

243.5

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

Ecliptasaponin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe