PubChemLite - Meclocycline (C22H21ClN2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)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/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1

InChIKey

RNIADBXQDMCFEN-IWVLMIASSA-N

Compound name

(4S,4aR,5S,5aR,12aR)-7-chloro-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]+	477.10591	201.8
[M+Na]+	499.08785	210.8
[M-H]-	475.09135	203.0
[M+NH4]+	494.13245	213.0
[M+K]+	515.06179	207.7
[M+H-H2O]+	459.09589	198.3
[M+HCOO]-	521.09683	205.6
[M+CH3COO]-	535.11248	244.2
[M+Na-2H]-	497.07330	200.0
[M]+	476.09808	203.3
[M]-	476.09918	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10591

201.8

[M+Na]+

499.08785

210.8

[M-H]-

475.09135

203.0

[M+NH4]+

494.13245

213.0

[M+K]+

515.06179

207.7

[M+H-H2O]+

459.09589

198.3

[M+HCOO]-

521.09683

205.6

[M+CH3COO]-

535.11248

244.2

[M+Na-2H]-

497.07330

200.0

[M]+

476.09808

203.3

[M]-

476.09918

203.3

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

Meclocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe