PubChemLite - 210837-88-0 (C21H20O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(CO)O)O)C(=C3C2=O)O)O

InChI

InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12?,21-/m0/s1

InChIKey

CGVVIRBOJFDFBH-PTIJRGHASA-N

Compound name

(7S,9S)-9-(1,2-dihydroxyethyl)-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-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]+	417.11800	191.0
[M+Na]+	439.09994	198.6
[M-H]-	415.10344	189.8
[M+NH4]+	434.14454	202.5
[M+K]+	455.07388	195.6
[M+H-H2O]+	399.10798	185.1
[M+HCOO]-	461.10892	197.2
[M+CH3COO]-	475.12457	220.5
[M+Na-2H]-	437.08539	192.5
[M]+	416.11017	191.8
[M]-	416.11127	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

191.0

[M+Na]+

439.09994

198.6

[M-H]-

415.10344

189.8

[M+NH4]+

434.14454

202.5

[M+K]+

455.07388

195.6

[M+H-H2O]+

399.10798

185.1

[M+HCOO]-

461.10892

197.2

[M+CH3COO]-

475.12457

220.5

[M+Na-2H]-

437.08539

192.5

[M]+

416.11017

191.8

[M]-

416.11127

191.8

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

210837-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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