PubChemLite - 5'-((z)-feruloyl) 3-(2'-methylarabinosylxylose) (C21H28O12)

Structural Information

Molecular Formula

SMILES

COC1C(C(OC1OC2C(COC(C2O)O)O)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O

InChI

InChI=1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+

InChIKey

YGNHGXTZNFXTBH-GQCTYLIASA-N

Compound name

[3-hydroxy-4-methoxy-5-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-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]+	473.16536	203.1
[M+Na]+	495.14730	205.5
[M-H]-	471.15080	207.5
[M+NH4]+	490.19190	206.5
[M+K]+	511.12124	207.1
[M+H-H2O]+	455.15534	196.0
[M+HCOO]-	517.15628	211.8
[M+CH3COO]-	531.17193	226.9
[M+Na-2H]-	493.13275	198.2
[M]+	472.15753	206.7
[M]-	472.15863	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16536

203.1

[M+Na]+

495.14730

205.5

[M-H]-

471.15080

207.5

[M+NH4]+

490.19190

206.5

[M+K]+

511.12124

207.1

[M+H-H2O]+

455.15534

196.0

[M+HCOO]-

517.15628

211.8

[M+CH3COO]-

531.17193

226.9

[M+Na-2H]-

493.13275

198.2

[M]+

472.15753

206.7

[M]-

472.15863

206.7

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

5'-((z)-feruloyl) 3-(2'-methylarabinosylxylose)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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