Ns00117714 (C21H18O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O11/c1-6-2-8-12(10(22)3-6)15(25)13-9(14(8)24)4-7(5-11(13)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

UOVNRYPZHIVMBG-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	447.092176	196.2
[M+Na]+	469.074118	203.0
[M-H]-	445.077624	198.3
[M+NH4]+	464.118723	201.8
[M+K]+	485.048058	202.6
[M+H-H2O]+	429.082160	188.6
[M+HCOO]-	491.083101	202.2
[M+CH3COO]-	505.098751	228.4
[M+Na-2H]-	467.059566	194.4
[M]+	446.08435142	197.6
[M]-	446.08544858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.092176

196.2

[M+Na]+

469.074118

203.0

[M-H]-

445.077624

198.3

[M+NH4]+

464.118723

201.8

[M+K]+

485.048058

202.6

[M+H-H2O]+

429.082160

188.6

[M+HCOO]-

491.083101

202.2

[M+CH3COO]-

505.098751

228.4

[M+Na-2H]-

467.059566

194.4

[M]+

446.08435142

197.6

[M]-

446.08544858

197.6

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

Ns00117714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe