PubChemLite - Calendoflaside (C28H32O15)

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)C)O)O)O)O)O

InChI

InChI=1S/C28H32O15/c1-9-18(32)21(35)23(37)27(39-9)43-26-22(36)19(33)10(2)40-28(26)42-25-20(34)17-14(31)7-12(29)8-16(17)41-24(25)11-4-5-13(30)15(6-11)38-3/h4-10,18-19,21-23,26-33,35-37H,1-3H3

InChIKey

FZQRUXCCSWOZFJ-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-methyl-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]+	609.18141	236.0
[M+Na]+	631.16335	236.6
[M+NH4]+	626.20795	235.8
[M+K]+	647.13729	242.5
[M-H]-	607.16685	229.5
[M+Na-2H]-	629.14880	255.1
[M]+	608.17358	233.9
[M]-	608.17468	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

236.0

[M+Na]+

631.16335

236.6

[M+NH4]+

626.20795

235.8

[M+K]+

647.13729

242.5

[M-H]-

607.16685

229.5

[M+Na-2H]-

629.14880

255.1

[M]+

608.17358

233.9

[M]-

608.17468

233.9

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

Calendoflaside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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