PubChemLite - 187105-52-8 (C21H20O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](CC4)(C(CO)O)O)C(=C3C2=O)O)O

InChI

InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13?,21-/m1/s1

InChIKey

IGJIPNOEJDYNRR-QUXALOBESA-N

Compound name

(9R)-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-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]+	401.12308	188.3
[M+Na]+	423.10502	195.9
[M-H]-	399.10852	188.2
[M+NH4]+	418.14962	201.1
[M+K]+	439.07896	192.3
[M+H-H2O]+	383.11306	182.0
[M+HCOO]-	445.11400	196.0
[M+CH3COO]-	459.12965	218.1
[M+Na-2H]-	421.09047	190.4
[M]+	400.11525	188.8
[M]-	400.11635	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12308

188.3

[M+Na]+

423.10502

195.9

[M-H]-

399.10852

188.2

[M+NH4]+

418.14962

201.1

[M+K]+

439.07896

192.3

[M+H-H2O]+

383.11306

182.0

[M+HCOO]-

445.11400

196.0

[M+CH3COO]-

459.12965

218.1

[M+Na-2H]-

421.09047

190.4

[M]+

400.11525

188.8

[M]-

400.11635

188.8

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

187105-52-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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