PubChemLite - Pradimicin q (C24H16O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C(C[C@H]2O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)C(=C1C(=O)O)O

InChI

InChI=1S/C24H16O10/c1-6-2-8-11(26)5-10-16(15(8)21(30)13(6)24(33)34)23(32)18-17(20(10)29)22(31)14-9(19(18)28)3-7(25)4-12(14)27/h2-4,11,25-27,29-30,32H,5H2,1H3,(H,33,34)/t11-/m1/s1

InChIKey

QJLPWVUZFKETMK-LLVKDONJSA-N

Compound name

(5R)-1,5,7,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-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]+	465.08162	202.2
[M+Na]+	487.06356	211.0
[M-H]-	463.06706	201.8
[M+NH4]+	482.10816	210.1
[M+K]+	503.03750	208.4
[M+H-H2O]+	447.07160	195.1
[M+HCOO]-	509.07254	206.4
[M+CH3COO]-	523.08819	235.0
[M+Na-2H]-	485.04901	201.8
[M]+	464.07379	204.3
[M]-	464.07489	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.08162

202.2

[M+Na]+

487.06356

211.0

[M-H]-

463.06706

201.8

[M+NH4]+

482.10816

210.1

[M+K]+

503.03750

208.4

[M+H-H2O]+

447.07160

195.1

[M+HCOO]-

509.07254

206.4

[M+CH3COO]-

523.08819

235.0

[M+Na-2H]-

485.04901

201.8

[M]+

464.07379

204.3

[M]-

464.07489

204.3

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

Pradimicin q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe