PubChemLite - Citrusin b (C27H36O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)/C=C\CO

InChI

InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4-

InChIKey

XMGKCJUCYBLMBY-PLNGDYQASA-N

Compound name

2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]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]+	569.22288	228.5
[M+Na]+	591.20482	228.5
[M-H]-	567.20832	229.1
[M+NH4]+	586.24942	225.8
[M+K]+	607.17876	230.3
[M+H-H2O]+	551.21286	218.1
[M+HCOO]-	613.21380	233.7
[M+CH3COO]-	627.22945	246.0
[M+Na-2H]-	589.19027	221.2
[M]+	568.21505	233.6
[M]-	568.21615	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.22288

228.5

[M+Na]+

591.20482

228.5

[M-H]-

567.20832

229.1

[M+NH4]+

586.24942

225.8

[M+K]+

607.17876

230.3

[M+H-H2O]+

551.21286

218.1

[M+HCOO]-

613.21380

233.7

[M+CH3COO]-

627.22945

246.0

[M+Na-2H]-

589.19027

221.2

[M]+

568.21505

233.6

[M]-

568.21615

233.6

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

Citrusin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe