PubChemLite - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] (C36H52O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)O)O

InChI

InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3

InChIKey

AZXOOWUNELCFPH-UHFFFAOYSA-N

Compound name

5-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-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]+	709.34298	257.2
[M+Na]+	731.32492	260.0
[M-H]-	707.32842	252.5
[M+NH4]+	726.36952	258.0
[M+K]+	747.29886	258.4
[M+H-H2O]+	691.33296	249.3
[M+HCOO]-	753.33390	259.5
[M+CH3COO]-	767.34955	263.1
[M+Na-2H]-	729.31037	277.5
[M]+	708.33515	262.1
[M]-	708.33625	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.34298

257.2

[M+Na]+

731.32492

260.0

[M-H]-

707.32842

252.5

[M+NH4]+

726.36952

258.0

[M+K]+

747.29886

258.4

[M+H-H2O]+

691.33296

249.3

[M+HCOO]-

753.33390

259.5

[M+CH3COO]-

767.34955

263.1

[M+Na-2H]-

729.31037

277.5

[M]+

708.33515

262.1

[M]-

708.33625

262.1

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

Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe