PubChemLite - Calendoflavoside (C28H32O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O)O

InChI

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChIKey

QHLKSZBFIJJREC-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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]+	625.17628	237.4
[M+Na]+	647.15822	238.0
[M+NH4]+	642.20282	237.3
[M+K]+	663.13216	243.9
[M-H]-	623.16172	231.0
[M+Na-2H]-	645.14367	256.8
[M]+	624.16845	235.4
[M]-	624.16955	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

237.4

[M+Na]+

647.15822

238.0

[M+NH4]+

642.20282

237.3

[M+K]+

663.13216

243.9

[M-H]-

623.16172

231.0

[M+Na-2H]-

645.14367

256.8

[M]+

624.16845

235.4

[M]-

624.16955

235.4

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

Calendoflavoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe