PubChemLite - Daphnodorin a (C30H22O9)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C3=C(C=C2O)OC(=C3C(=O)C4=C(C=C(C=C4O)O)O)C5=CC=C(C=C5)O)O[C@@H]1C6=CC=C(C=C6)O

InChI

InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1

InChIKey

SFIBBWQCUADULX-QHCPKHFHSA-N

Compound name

[(2S)-5-hydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone

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]+	527.13368	222.0
[M+Na]+	549.11562	228.9
[M-H]-	525.11912	232.1
[M+NH4]+	544.16022	224.1
[M+K]+	565.08956	227.2
[M+H-H2O]+	509.12366	212.7
[M+HCOO]-	571.12460	230.8
[M+CH3COO]-	585.14025	228.5
[M+Na-2H]-	547.10107	220.0
[M]+	526.12585	224.5
[M]-	526.12695	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13368

222.0

[M+Na]+

549.11562

228.9

[M-H]-

525.11912

232.1

[M+NH4]+

544.16022

224.1

[M+K]+

565.08956

227.2

[M+H-H2O]+

509.12366

212.7

[M+HCOO]-

571.12460

230.8

[M+CH3COO]-

585.14025

228.5

[M+Na-2H]-

547.10107

220.0

[M]+

526.12585

224.5

[M]-

526.12695

224.5

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

Daphnodorin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe