[(3s,4r,5s)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (C30H26O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O

InChI

InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29-,30+/m0/s1

InChIKey

JXONCIVNSCDGQY-COUSOQSRSA-N

Compound name

[(3S,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-3-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]+	595.144576	233.2
[M+Na]+	617.126518	237.9
[M-H]-	593.130024	241.8
[M+NH4]+	612.171123	233.1
[M+K]+	633.100458	239.7
[M+H-H2O]+	577.134560	223.8
[M+HCOO]-	639.135501	241.8
[M+CH3COO]-	653.151151	250.1
[M+Na-2H]-	615.111966	250.4
[M]+	594.13675142	240.1
[M]-	594.13784858	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.144576

233.2

[M+Na]+

617.126518

237.9

[M-H]-

593.130024

241.8

[M+NH4]+

612.171123

233.1

[M+K]+

633.100458

239.7

[M+H-H2O]+

577.134560

223.8

[M+HCOO]-

639.135501

241.8

[M+CH3COO]-

653.151151

250.1

[M+Na-2H]-

615.111966

250.4

[M]+

594.13675142

240.1

[M]-

594.13784858

240.1

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

[(3s,4r,5s)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe