PubChemLite - Furcatin (C20H28O10)

Structural Information

Molecular Formula

SMILES

C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O

InChI

InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1

InChIKey

HLTAEJNADMCLOV-LTRJMQNCSA-N

Compound name

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)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]+	429.17552	196.0
[M+Na]+	451.15746	199.2
[M-H]-	427.16096	198.9
[M+NH4]+	446.20206	202.6
[M+K]+	467.13140	198.6
[M+H-H2O]+	411.16550	190.0
[M+HCOO]-	473.16644	203.9
[M+CH3COO]-	487.18209	215.8
[M+Na-2H]-	449.14291	193.6
[M]+	428.16769	196.1
[M]-	428.16879	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17552

196.0

[M+Na]+

451.15746

199.2

[M-H]-

427.16096

198.9

[M+NH4]+

446.20206

202.6

[M+K]+

467.13140

198.6

[M+H-H2O]+

411.16550

190.0

[M+HCOO]-

473.16644

203.9

[M+CH3COO]-

487.18209

215.8

[M+Na-2H]-

449.14291

193.6

[M]+

428.16769

196.1

[M]-

428.16879

196.1

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

Furcatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe