PubChemLite - Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] (C35H52O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=CC(=O)OC6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

InChIKey

DVTQQKKQADHWDM-UHFFFAOYSA-N

Compound name

3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	681.34808	256.5
[M+Na]+	703.33002	258.5
[M-H]-	679.33352	252.3
[M+NH4]+	698.37462	257.1
[M+K]+	719.30396	261.5
[M+H-H2O]+	663.33806	248.0
[M+HCOO]-	725.33900	258.5
[M+CH3COO]-	739.35465	262.1
[M+Na-2H]-	701.31547	272.8
[M]+	680.34025	257.8
[M]-	680.34135	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.34808

256.5

[M+Na]+

703.33002

258.5

[M-H]-

679.33352

252.3

[M+NH4]+

698.37462

257.1

[M+K]+

719.30396

261.5

[M+H-H2O]+

663.33806

248.0

[M+HCOO]-

725.33900

258.5

[M+CH3COO]-

739.35465

262.1

[M+Na-2H]-

701.31547

272.8

[M]+

680.34025

257.8

[M]-

680.34135

257.8

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

Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe