PubChemLite - Molludistin 2''-rhamnoside (C27H30O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)O)O)O)O)O

InChI

InChI=1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3

InChIKey

JNFIIHAPWGTZJC-UHFFFAOYSA-N

Compound name

8-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

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]+	563.17592	233.0
[M+Na]+	585.15786	237.2
[M-H]-	561.16136	228.5
[M+NH4]+	580.20246	234.4
[M+K]+	601.13180	232.5
[M+H-H2O]+	545.16590	224.7
[M+HCOO]-	607.16684	236.5
[M+CH3COO]-	621.18249	250.4
[M+Na-2H]-	583.14331	255.7
[M]+	562.16809	243.5
[M]-	562.16919	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17592

233.0

[M+Na]+

585.15786

237.2

[M-H]-

561.16136

228.5

[M+NH4]+

580.20246

234.4

[M+K]+

601.13180

232.5

[M+H-H2O]+

545.16590

224.7

[M+HCOO]-

607.16684

236.5

[M+CH3COO]-

621.18249

250.4

[M+Na-2H]-

583.14331

255.7

[M]+

562.16809

243.5

[M]-

562.16919

243.5

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

Molludistin 2''-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe