1,8-dihydroxy-3-hydroxymethylanthraquinone 1,8-di-o-b-d-glucoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4OC5C(C(C(C(O5)CO)O)O)O)CO

InChI

InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2

InChIKey

QMABOQTWWJKODW-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)-1,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione

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]+	595.165726	230.2
[M+Na]+	617.147668	233.3
[M-H]-	593.151174	224.5
[M+NH4]+	612.192273	230.9
[M+K]+	633.121608	229.6
[M+H-H2O]+	577.155710	221.7
[M+HCOO]-	639.156651	233.0
[M+CH3COO]-	653.172301	237.2
[M+Na-2H]-	615.133116	252.0
[M]+	594.15790142	236.1
[M]-	594.15899858	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

230.2

[M+Na]+

617.147668

233.3

[M-H]-

593.151174

224.5

[M+NH4]+

612.192273

230.9

[M+K]+

633.121608

229.6

[M+H-H2O]+

577.155710

221.7

[M+HCOO]-

639.156651

233.0

[M+CH3COO]-

653.172301

237.2

[M+Na-2H]-

615.133116

252.0

[M]+

594.15790142

236.1

[M]-

594.15899858

236.1

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

1,8-dihydroxy-3-hydroxymethylanthraquinone 1,8-di-o-b-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe