PubChemLite - Demeclocycline (C21H21ClN2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

InChI

InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

InChIKey

GUXHBMASAHGULD-SEYHBJAFSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-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]+	465.10591	198.2
[M+Na]+	487.08785	206.7
[M-H]-	463.09135	199.2
[M+NH4]+	482.13245	209.7
[M+K]+	503.06179	204.0
[M+H-H2O]+	447.09589	194.4
[M+HCOO]-	509.09683	202.3
[M+CH3COO]-	523.11248	240.2
[M+Na-2H]-	485.07330	197.5
[M]+	464.09808	199.7
[M]-	464.09918	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10591

198.2

[M+Na]+

487.08785

206.7

[M-H]-

463.09135

199.2

[M+NH4]+

482.13245

209.7

[M+K]+

503.06179

204.0

[M+H-H2O]+

447.09589

194.4

[M+HCOO]-

509.09683

202.3

[M+CH3COO]-

523.11248

240.2

[M+Na-2H]-

485.07330

197.5

[M]+

464.09808

199.7

[M]-

464.09918

199.7

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

Demeclocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe