6-feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside (C21H30O12)

Structural Information

Molecular Formula

SMILES

CC(CO)(C(COC1C(C(C(C(O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)O)O)O)O

InChI

InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+

InChIKey

BZWPYDSZGOMZNC-GQCTYLIASA-N

Compound name

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)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]+	475.181016	203.9
[M+Na]+	497.162958	204.5
[M-H]-	473.166464	201.0
[M+NH4]+	492.207563	205.2
[M+K]+	513.136898	205.4
[M+H-H2O]+	457.171000	196.3
[M+HCOO]-	519.171941	208.8
[M+CH3COO]-	533.187591	224.4
[M+Na-2H]-	495.148406	200.3
[M]+	474.17319142	205.7
[M]-	474.17428858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.181016

203.9

[M+Na]+

497.162958

204.5

[M-H]-

473.166464

201.0

[M+NH4]+

492.207563

205.2

[M+K]+

513.136898

205.4

[M+H-H2O]+

457.171000

196.3

[M+HCOO]-

519.171941

208.8

[M+CH3COO]-

533.187591

224.4

[M+Na-2H]-

495.148406

200.3

[M]+

474.17319142

205.7

[M]-

474.17428858

205.7

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

6-feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe