PubChemLite - Lymecycline (C29H38N4O10)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O

InChI

InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

InChIKey

PZTCVADFMACKLU-UEPZRUIBSA-N

Compound name

(2S)-6-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid

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]+	603.26608	232.1
[M+Na]+	625.24802	233.6
[M+NH4]+	620.29262	233.9
[M+K]+	641.22196	233.1
[M-H]-	601.25152	227.3
[M+Na-2H]-	623.23347	249.5
[M]+	602.25825	231.9
[M]-	602.25935	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.26608

232.1

[M+Na]+

625.24802

233.6

[M+NH4]+

620.29262

233.9

[M+K]+

641.22196

233.1

[M-H]-

601.25152

227.3

[M+Na-2H]-

623.23347

249.5

[M]+

602.25825

231.9

[M]-

602.25935

231.9

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

Lymecycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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