PubChemLite - Isocarlinoside (C26H28O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

InChI

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

InChIKey

WYYFCTVKFALPQV-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(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	228.5
[M+Na]+	603.13202	232.7
[M-H]-	579.13552	224.0
[M+NH4]+	598.17662	230.2
[M+K]+	619.10596	229.8
[M+H-H2O]+	563.14006	221.9
[M+HCOO]-	625.14100	232.2
[M+CH3COO]-	639.15665	236.4
[M+Na-2H]-	601.11747	252.5
[M]+	580.14225	238.4
[M]-	580.14335	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

228.5

[M+Na]+

603.13202

232.7

[M-H]-

579.13552

224.0

[M+NH4]+

598.17662

230.2

[M+K]+

619.10596

229.8

[M+H-H2O]+

563.14006

221.9

[M+HCOO]-

625.14100

232.2

[M+CH3COO]-

639.15665

236.4

[M+Na-2H]-

601.11747

252.5

[M]+

580.14225

238.4

[M]-

580.14335

238.4

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

Isocarlinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe