N4-demethylminocycline (C22H25N3O7)

Structural Information

Molecular Formula

SMILES

CN[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C

InChI

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

InChIKey

CGGFUAYLONIHME-ADMKQJKVSA-N

Compound name

(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(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]+	444.176526	198.0
[M+Na]+	466.158468	204.2
[M-H]-	442.161974	199.6
[M+NH4]+	461.203073	209.4
[M+K]+	482.132408	202.5
[M+H-H2O]+	426.166510	191.8
[M+HCOO]-	488.167451	208.1
[M+CH3COO]-	502.183101	243.1
[M+Na-2H]-	464.143916	198.2
[M]+	443.16870142	196.3
[M]-	443.16979858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.176526

198.0

[M+Na]+

466.158468

204.2

[M-H]-

442.161974

199.6

[M+NH4]+

461.203073

209.4

[M+K]+

482.132408

202.5

[M+H-H2O]+

426.166510

191.8

[M+HCOO]-

488.167451

208.1

[M+CH3COO]-

502.183101

243.1

[M+Na-2H]-

464.143916

198.2

[M]+

443.16870142

196.3

[M]-

443.16979858

196.3

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

N4-demethylminocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe