PubChemLite - Citrusin a (C26H34O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C\CO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O

InChI

InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3-

InChIKey

WHKMPWQXESJAPI-ARJAWSKDSA-N

Compound name

2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-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]+	539.21228	222.5
[M+Na]+	561.19422	222.7
[M-H]-	537.19772	223.0
[M+NH4]+	556.23882	220.9
[M+K]+	577.16816	223.3
[M+H-H2O]+	521.20226	212.5
[M+HCOO]-	583.20320	228.0
[M+CH3COO]-	597.21885	239.1
[M+Na-2H]-	559.17967	215.9
[M]+	538.20445	225.4
[M]-	538.20555	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21228

222.5

[M+Na]+

561.19422

222.7

[M-H]-

537.19772

223.0

[M+NH4]+

556.23882

220.9

[M+K]+

577.16816

223.3

[M+H-H2O]+

521.20226

212.5

[M+HCOO]-

583.20320

228.0

[M+CH3COO]-

597.21885

239.1

[M+Na-2H]-

559.17967

215.9

[M]+

538.20445

225.4

[M]-

538.20555

225.4

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

Citrusin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe