PubChemLite - 2-[(z)-3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C23H34O14)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)/C=C\COC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-34-22-19(30)17(28)15(26)13(8-24)35-22)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(9-25)36-23/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3-

InChIKey

RYVGCUJETSKZDU-ARJAWSKDSA-N

Compound name

2-[(Z)-3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	535.20218	220.8
[M+Na]+	557.18412	221.6
[M-H]-	533.18762	221.0
[M+NH4]+	552.22872	218.1
[M+K]+	573.15806	223.9
[M+H-H2O]+	517.19216	211.3
[M+HCOO]-	579.19310	222.7
[M+CH3COO]-	593.20875	239.5
[M+Na-2H]-	555.16957	244.3
[M]+	534.19435	222.8
[M]-	534.19545	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.20218

220.8

[M+Na]+

557.18412

221.6

[M-H]-

533.18762

221.0

[M+NH4]+

552.22872

218.1

[M+K]+

573.15806

223.9

[M+H-H2O]+

517.19216

211.3

[M+HCOO]-

579.19310

222.7

[M+CH3COO]-

593.20875

239.5

[M+Na-2H]-

555.16957

244.3

[M]+

534.19435

222.8

[M]-

534.19545

222.8

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

2-[(z)-3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe