Cascarin (C21H20O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O

InChI

InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21?/m0/s1

InChIKey

DTTVUKLWJFJOHO-NXTHJCGOSA-N

Compound name

1,8-dihydroxy-3-methyl-6-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]+	417.117996	193.9
[M+Na]+	439.099938	202.1
[M-H]-	415.103444	197.5
[M+NH4]+	434.144543	202.1
[M+K]+	455.073878	200.2
[M+H-H2O]+	399.107980	186.3
[M+HCOO]-	461.108921	202.0
[M+CH3COO]-	475.124571	224.0
[M+Na-2H]-	437.085386	192.8
[M]+	416.11017142	195.3
[M]-	416.11126858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.117996

193.9

[M+Na]+

439.099938

202.1

[M-H]-

415.103444

197.5

[M+NH4]+

434.144543

202.1

[M+K]+

455.073878

200.2

[M+H-H2O]+

399.107980

186.3

[M+HCOO]-

461.108921

202.0

[M+CH3COO]-

475.124571

224.0

[M+Na-2H]-

437.085386

192.8

[M]+

416.11017142

195.3

[M]-

416.11126858

195.3

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

Cascarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe