Gaylussacin (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O

InChI

InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1

InChIKey

UPCRMPLOWXXPFK-BNVRZUOOSA-N

Compound name

2-hydroxy-6-[(E)-2-phenylethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

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]+	419.133646	195.3
[M+Na]+	441.115588	199.4
[M-H]-	417.119094	197.9
[M+NH4]+	436.160193	199.7
[M+K]+	457.089528	196.7
[M+H-H2O]+	401.123630	186.7
[M+HCOO]-	463.124571	205.0
[M+CH3COO]-	477.140221	215.7
[M+Na-2H]-	439.101036	192.1
[M]+	418.12582142	193.6
[M]-	418.12691858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.133646

195.3

[M+Na]+

441.115588

199.4

[M-H]-

417.119094

197.9

[M+NH4]+

436.160193

199.7

[M+K]+

457.089528

196.7

[M+H-H2O]+

401.123630

186.7

[M+HCOO]-

463.124571

205.0

[M+CH3COO]-

477.140221

215.7

[M+Na-2H]-

439.101036

192.1

[M]+

418.12582142

193.6

[M]-

418.12691858

193.6

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

Gaylussacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe