PubChemLite - Chembl3597474 (C30H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C30H26O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-13,24,27-33,36-38H,14H2/b9-6+/t24-,27-,28+,29-,30-/m1/s1

InChIKey

YTLURODYRFUIDY-VIJJZNROSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-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]+	579.14974	233.8
[M+Na]+	601.13168	237.2
[M-H]-	577.13518	241.3
[M+NH4]+	596.17628	230.4
[M+K]+	617.10562	237.9
[M+H-H2O]+	561.13972	221.6
[M+HCOO]-	623.14066	240.0
[M+CH3COO]-	637.15631	249.4
[M+Na-2H]-	599.11713	230.8
[M]+	578.14191	236.4
[M]-	578.14301	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.14974

233.8

[M+Na]+

601.13168

237.2

[M-H]-

577.13518

241.3

[M+NH4]+

596.17628

230.4

[M+K]+

617.10562

237.9

[M+H-H2O]+

561.13972

221.6

[M+HCOO]-

623.14066

240.0

[M+CH3COO]-

637.15631

249.4

[M+Na-2H]-

599.11713

230.8

[M]+

578.14191

236.4

[M]-

578.14301

236.4

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

Chembl3597474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe