PubChemLite - 19-hydroxycinnzeylanol 19-glucoside (C26H42O13)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)O

InChI

InChI=1S/C26H42O13/c1-11-5-6-22(33)19(3)9-24(35)20(4)21(32,10-23(19,34)26(20,36)25(22,39-24)17(11)31)12(2)8-37-18-16(30)15(29)14(28)13(7-27)38-18/h11-18,27-36H,5-10H2,1-4H3

InChIKey

JDXUGCGESVBRHW-UHFFFAOYSA-N

Compound name

3,7,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol

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]+	563.26978	236.3
[M+Na]+	585.25172	237.7
[M-H]-	561.25522	233.9
[M+NH4]+	580.29632	236.9
[M+K]+	601.22566	240.8
[M+H-H2O]+	545.25976	230.8
[M+HCOO]-	607.26070	238.8
[M+CH3COO]-	621.27635	242.6
[M+Na-2H]-	583.23717	245.2
[M]+	562.26195	233.9
[M]-	562.26305	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.26978

236.3

[M+Na]+

585.25172

237.7

[M-H]-

561.25522

233.9

[M+NH4]+

580.29632

236.9

[M+K]+

601.22566

240.8

[M+H-H2O]+

545.25976

230.8

[M+HCOO]-

607.26070

238.8

[M+CH3COO]-

621.27635

242.6

[M+Na-2H]-

583.23717

245.2

[M]+

562.26195

233.9

[M]-

562.26305

233.9

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

19-hydroxycinnzeylanol 19-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe