Orb1990964 (C26H28O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(O5)CO)O)O

InChI

InChI=1S/C26H28O14/c1-8-2-10-16(12(29)3-8)21(33)17-11(18(10)30)4-9(37-25-23(35)20(32)15(7-28)39-25)5-13(17)38-26-24(36)22(34)19(31)14(6-27)40-26/h2-5,14-15,19-20,22-29,31-32,34-36H,6-7H2,1H3

InChIKey

JDATZHJVVZWTEM-UHFFFAOYSA-N

Compound name

6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-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]+	565.155176	228.8
[M+Na]+	587.137118	232.8
[M-H]-	563.140624	224.8
[M+NH4]+	582.181723	230.2
[M+K]+	603.111058	232.2
[M+H-H2O]+	547.145160	220.1
[M+HCOO]-	609.146101	232.3
[M+CH3COO]-	623.161751	236.5
[M+Na-2H]-	585.122566	246.9
[M]+	564.14735142	234.8
[M]-	564.14844858	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.155176

228.8

[M+Na]+

587.137118

232.8

[M-H]-

563.140624

224.8

[M+NH4]+

582.181723

230.2

[M+K]+

603.111058

232.2

[M+H-H2O]+

547.145160

220.1

[M+HCOO]-

609.146101

232.3

[M+CH3COO]-

623.161751

236.5

[M+Na-2H]-

585.122566

246.9

[M]+

564.14735142

234.8

[M]-

564.14844858

234.8

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

Orb1990964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe