38840-23-2 (C21H20O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O

InChI

InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1

InChIKey

ZXXFEBMBNPRRSI-JNHRPPPUSA-N

Compound name

1,3-dihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-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]+	433.112926	196.3
[M+Na]+	455.094868	203.7
[M-H]-	431.098374	198.5
[M+NH4]+	450.139473	203.0
[M+K]+	471.068808	202.1
[M+H-H2O]+	415.102910	188.7
[M+HCOO]-	477.103851	203.0
[M+CH3COO]-	491.119501	225.0
[M+Na-2H]-	453.080316	195.2
[M]+	432.10510142	197.5
[M]-	432.10619858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.112926

196.3

[M+Na]+

455.094868

203.7

[M-H]-

431.098374

198.5

[M+NH4]+

450.139473

203.0

[M+K]+

471.068808

202.1

[M+H-H2O]+

415.102910

188.7

[M+HCOO]-

477.103851

203.0

[M+CH3COO]-

491.119501

225.0

[M+Na-2H]-

453.080316

195.2

[M]+

432.10510142

197.5

[M]-

432.10619858

197.5

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

38840-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe