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]+	625.176276	239.5
[M+Na]+	647.158218	243.5
[M-H]-	623.161724	235.3
[M+NH4]+	642.202823	241.0
[M+K]+	663.132158	239.0
[M+H-H2O]+	607.166260	232.8
[M+HCOO]-	669.167201	242.9
[M+CH3COO]-	683.182851	246.8
[M+Na-2H]-	645.143666	262.9
[M]+	624.16845142	248.9
[M]-	624.16954858	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.176276

239.5

[M+Na]+

647.158218

243.5

[M-H]-

623.161724

235.3

[M+NH4]+

642.202823

241.0

[M+K]+

663.132158

239.0

[M+H-H2O]+

607.166260

232.8

[M+HCOO]-

669.167201

242.9

[M+CH3COO]-

683.182851

246.8

[M+Na-2H]-

645.143666

262.9

[M]+

624.16845142

248.9

[M]-

624.16954858

248.9

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