PubChemLite - N7-demethylminocycline (C22H25N3O7)

Structural Information

Molecular Formula

SMILES

CNC1=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C(C=C1)O)O)O)O)C(=O)N)N(C)C

InChI

InChI=1S/C22H25N3O7/c1-24-11-4-5-12(26)14-9(11)6-8-7-10-16(25(2)3)18(28)15(21(23)31)20(30)22(10,32)19(29)13(8)17(14)27/h4-5,8,10,16,24,26-27,30,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1

InChIKey

UCOXGFBGSLDEPZ-ADMKQJKVSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methylamino)-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]+	444.17653	198.0
[M+Na]+	466.15847	204.2
[M-H]-	442.16197	199.6
[M+NH4]+	461.20307	209.4
[M+K]+	482.13241	202.5
[M+H-H2O]+	426.16651	191.8
[M+HCOO]-	488.16745	208.1
[M+CH3COO]-	502.18310	243.1
[M+Na-2H]-	464.14392	198.2
[M]+	443.16870	196.3
[M]-	443.16980	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17653

198.0

[M+Na]+

466.15847

204.2

[M-H]-

442.16197

199.6

[M+NH4]+

461.20307

209.4

[M+K]+

482.13241

202.5

[M+H-H2O]+

426.16651

191.8

[M+HCOO]-

488.16745

208.1

[M+CH3COO]-

502.18310

243.1

[M+Na-2H]-

464.14392

198.2

[M]+

443.16870

196.3

[M]-

443.16980

196.3

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

N7-demethylminocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe