PubChemLite - Chebi:144647 (C21H23ClN2O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2CC3[C@@H](C(=O)C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)(C(=O)N)O)N(C)C)O

InChI

InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25-26,30-32H,6H2,1-3H3,(H2,23,29)/t7-,8?,14-,19-,20?,21?/m0/s1

InChIKey

QRNKJWHRZHFTSK-VSSGKYIQSA-N

Compound name

(3S,4aS,5S)-6-chloro-3-(dimethylamino)-1,5,9,10,11a-pentahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracene-1-carboxamide

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]+	467.12158	195.5
[M+Na]+	489.10352	205.5
[M-H]-	465.10702	196.9
[M+NH4]+	484.14812	212.8
[M+K]+	505.07746	202.2
[M+H-H2O]+	449.11156	195.0
[M+HCOO]-	511.11250	200.5
[M+CH3COO]-	525.12815	237.1
[M+Na-2H]-	487.08897	197.0
[M]+	466.11375	198.5
[M]-	466.11485	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12158

195.5

[M+Na]+

489.10352

205.5

[M-H]-

465.10702

196.9

[M+NH4]+

484.14812

212.8

[M+K]+

505.07746

202.2

[M+H-H2O]+

449.11156

195.0

[M+HCOO]-

511.11250

200.5

[M+CH3COO]-

525.12815

237.1

[M+Na-2H]-

487.08897

197.0

[M]+

466.11375

198.5

[M]-

466.11485

198.5

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

Chebi:144647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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