PubChemLite - Chamaemeloside (C27H28O14)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)

InChIKey

WWGLAVUKYJELNJ-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

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]+	577.15518	225.4
[M+Na]+	599.13712	227.3
[M+NH4]+	594.18172	226.1
[M+K]+	615.11106	230.6
[M-H]-	575.14062	219.7
[M+Na-2H]-	597.12257	243.7
[M]+	576.14735	224.0
[M]-	576.14845	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.15518

225.4

[M+Na]+

599.13712

227.3

[M+NH4]+

594.18172

226.1

[M+K]+

615.11106

230.6

[M-H]-

575.14062

219.7

[M+Na-2H]-

597.12257

243.7

[M]+

576.14735

224.0

[M]-

576.14845

224.0

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

Chamaemeloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe