Carthamidin 6,7-diglucoside (C27H32O16)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=C(C(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2

InChIKey

YIVXUBJSZSRYMU-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-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]+	613.176276	235.2
[M+Na]+	635.158218	237.6
[M-H]-	611.161724	229.4
[M+NH4]+	630.202823	235.7
[M+K]+	651.132158	235.3
[M+H-H2O]+	595.166260	228.1
[M+HCOO]-	657.167201	237.7
[M+CH3COO]-	671.182851	241.8
[M+Na-2H]-	633.143666	258.5
[M]+	612.16845142	240.9
[M]-	612.16954858	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.176276

235.2

[M+Na]+

635.158218

237.6

[M-H]-

611.161724

229.4

[M+NH4]+

630.202823

235.7

[M+K]+

651.132158

235.3

[M+H-H2O]+

595.166260

228.1

[M+HCOO]-

657.167201

237.7

[M+CH3COO]-

671.182851

241.8

[M+Na-2H]-

633.143666

258.5

[M]+

612.16845142

240.9

[M]-

612.16954858

240.9

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

Carthamidin 6,7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe