Grayanoside a (C24H28O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O

InChI

InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1

InChIKey

UPASGSSMBIZMDX-WNENLGFLSA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	477.175516	209.8
[M+Na]+	499.157458	212.6
[M-H]-	475.160964	213.1
[M+NH4]+	494.202063	212.3
[M+K]+	515.131398	211.2
[M+H-H2O]+	459.165500	200.0
[M+HCOO]-	521.166441	220.0
[M+CH3COO]-	535.182091	228.0
[M+Na-2H]-	497.142906	205.9
[M]+	476.16769142	212.0
[M]-	476.16878858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.175516

209.8

[M+Na]+

499.157458

212.6

[M-H]-

475.160964

213.1

[M+NH4]+

494.202063

212.3

[M+K]+

515.131398

211.2

[M+H-H2O]+

459.165500

200.0

[M+HCOO]-

521.166441

220.0

[M+CH3COO]-

535.182091

228.0

[M+Na-2H]-

497.142906

205.9

[M]+

476.16769142

212.0

[M]-

476.16878858

212.0

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

Grayanoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe