PubChemLite - Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] (C35H54O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3

InChIKey

SKYFMHBUKICSBY-UHFFFAOYSA-N

Compound name

3-[14-hydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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]+	683.36373	258.3
[M+Na]+	705.34567	259.3
[M-H]-	681.34917	253.3
[M+NH4]+	700.39027	258.3
[M+K]+	721.31961	263.3
[M+H-H2O]+	665.35371	249.3
[M+HCOO]-	727.35465	259.7
[M+CH3COO]-	741.37030	263.2
[M+Na-2H]-	703.33112	274.0
[M]+	682.35590	257.5
[M]-	682.35700	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.36373

258.3

[M+Na]+

705.34567

259.3

[M-H]-

681.34917

253.3

[M+NH4]+

700.39027

258.3

[M+K]+

721.31961

263.3

[M+H-H2O]+

665.35371

249.3

[M+HCOO]-

727.35465

259.7

[M+CH3COO]-

741.37030

263.2

[M+Na-2H]-

703.33112

274.0

[M]+

682.35590

257.5

[M]-

682.35700

257.5

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

Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe