PubChemLite - Azukisaponin i (C42H68O13)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C

InChI

InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)

InChIKey

PPWWANBMWAQXLQ-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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]+	781.47328	279.2
[M+Na]+	803.45522	282.1
[M-H]-	779.45872	274.1
[M+NH4]+	798.49982	279.2
[M+K]+	819.42916	271.1
[M+H-H2O]+	763.46326	270.1
[M+HCOO]-	825.46420	280.5
[M+CH3COO]-	839.47985	283.5
[M+Na-2H]-	801.44067	302.5
[M]+	780.46545	283.4
[M]-	780.46655	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47328

279.2

[M+Na]+

803.45522

282.1

[M-H]-

779.45872

274.1

[M+NH4]+

798.49982

279.2

[M+K]+

819.42916

271.1

[M+H-H2O]+

763.46326

270.1

[M+HCOO]-

825.46420

280.5

[M+CH3COO]-

839.47985

283.5

[M+Na-2H]-

801.44067

302.5

[M]+

780.46545

283.4

[M]-

780.46655

283.4

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

Azukisaponin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe