PubChemLite - 1-o-cinnamoyl-beta-d-gentiobiose (C21H28O12)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2/b7-6+

InChIKey

VFNCMPJNJCOCMS-VOTSOKGWSA-N

Compound name

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-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]+	473.16536	206.4
[M+Na]+	495.14730	207.2
[M-H]-	471.15080	207.4
[M+NH4]+	490.19190	206.3
[M+K]+	511.12124	207.9
[M+H-H2O]+	455.15534	197.5
[M+HCOO]-	517.15628	209.7
[M+CH3COO]-	531.17193	225.1
[M+Na-2H]-	493.13275	201.4
[M]+	472.15753	204.4
[M]-	472.15863	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16536

206.4

[M+Na]+

495.14730

207.2

[M-H]-

471.15080

207.4

[M+NH4]+

490.19190

206.3

[M+K]+

511.12124

207.9

[M+H-H2O]+

455.15534

197.5

[M+HCOO]-

517.15628

209.7

[M+CH3COO]-

531.17193

225.1

[M+Na-2H]-

493.13275

201.4

[M]+

472.15753

204.4

[M]-

472.15863

204.4

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

1-o-cinnamoyl-beta-d-gentiobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe