6-caffeoylsucrose (C21H28O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+

InChIKey

UZUDNVXQOKQTDO-DUXPYHPUSA-N

Compound name

[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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]+	505.155196	210.1
[M+Na]+	527.137138	212.4
[M-H]-	503.140644	205.9
[M+NH4]+	522.181743	210.6
[M+K]+	543.111078	212.1
[M+H-H2O]+	487.145180	199.4
[M+HCOO]-	549.146121	213.0
[M+CH3COO]-	563.161771	227.6
[M+Na-2H]-	525.122586	228.7
[M]+	504.14737142	211.1
[M]-	504.14846858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.155196

210.1

[M+Na]+

527.137138

212.4

[M-H]-

503.140644

205.9

[M+NH4]+

522.181743

210.6

[M+K]+

543.111078

212.1

[M+H-H2O]+

487.145180

199.4

[M+HCOO]-

549.146121

213.0

[M+CH3COO]-

563.161771

227.6

[M+Na-2H]-

525.122586

228.7

[M]+

504.14737142

211.1

[M]-

504.14846858

211.1

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

6-caffeoylsucrose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe