PubChemLite - Carlinoside (C26H28O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O

InChI

InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2

InChIKey

XBGYTZHKGMCEGE-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)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]+	581.15008	227.0
[M+Na]+	603.13202	227.6
[M+NH4]+	598.17662	227.0
[M+K]+	619.10596	233.8
[M-H]-	579.13552	220.5
[M+Na-2H]-	601.11747	246.2
[M]+	580.14225	225.0
[M]-	580.14335	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

227.0

[M+Na]+

603.13202

227.6

[M+NH4]+

598.17662

227.0

[M+K]+

619.10596

233.8

[M-H]-

579.13552

220.5

[M+Na-2H]-

601.11747

246.2

[M]+

580.14225

225.0

[M]-

580.14335

225.0

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

Carlinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe