PubChemLite - Methacycline (C22H22N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1

InChIKey

XIYOPDCBBDCGOE-IWVLMIASSA-N

Compound name

(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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]+	443.14488	197.2
[M+Na]+	465.12682	204.5
[M-H]-	441.13032	197.8
[M+NH4]+	460.17142	208.2
[M+K]+	481.10076	202.3
[M+H-H2O]+	425.13486	191.6
[M+HCOO]-	487.13580	204.9
[M+CH3COO]-	501.15145	239.3
[M+Na-2H]-	463.11227	196.0
[M]+	442.13705	195.5
[M]-	442.13815	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.14488

197.2

[M+Na]+

465.12682

204.5

[M-H]-

441.13032

197.8

[M+NH4]+

460.17142

208.2

[M+K]+

481.10076

202.3

[M+H-H2O]+

425.13486

191.6

[M+HCOO]-

487.13580

204.9

[M+CH3COO]-

501.15145

239.3

[M+Na-2H]-

463.11227

196.0

[M]+

442.13705

195.5

[M]-

442.13815

195.5

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

Methacycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe