PubChemLite - Buddleoside (C28H32O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

InChI

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

InChIKey

YFVGIJBUXMQFOF-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-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]+	593.18648	236.0
[M+Na]+	615.16842	236.5
[M+NH4]+	610.21302	235.6
[M+K]+	631.14236	241.9
[M-H]-	591.17192	229.3
[M+Na-2H]-	613.15387	254.2
[M]+	592.17865	233.7
[M]-	592.17975	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.18648

236.0

[M+Na]+

615.16842

236.5

[M+NH4]+

610.21302

235.6

[M+K]+

631.14236

241.9

[M-H]-

591.17192

229.3

[M+Na-2H]-

613.15387

254.2

[M]+

592.17865

233.7

[M]-

592.17975

233.7

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

Buddleoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe