PubChemLite - (3b,16a,20r)-3,16,20,22,25-pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] (C42H70O16)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(CCC(C)(C)O)O)O)O)C)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C

InChI

InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3

InChIKey

RLSXWJUYUFUJLU-UHFFFAOYSA-N

Compound name

16-hydroxy-4,4,9,13,14-pentamethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-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]+	831.47368	274.1
[M+Na]+	853.45562	277.6
[M-H]-	829.45912	271.3
[M+NH4]+	848.50022	274.9
[M+K]+	869.42956	271.6
[M+H-H2O]+	813.46366	264.8
[M+HCOO]-	875.46460	276.1
[M+CH3COO]-	889.48025	279.3
[M+Na-2H]-	851.44107	295.8
[M]+	830.46585	275.8
[M]-	830.46695	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.47368

274.1

[M+Na]+

853.45562

277.6

[M-H]-

829.45912

271.3

[M+NH4]+

848.50022

274.9

[M+K]+

869.42956

271.6

[M+H-H2O]+

813.46366

264.8

[M+HCOO]-

875.46460

276.1

[M+CH3COO]-

889.48025

279.3

[M+Na-2H]-

851.44107

295.8

[M]+

830.46585

275.8

[M]-

830.46695

275.8

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

(3b,16a,20r)-3,16,20,22,25-pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe