PubChemLite - Minocycline (C23H27N3O7)

Structural Information

Molecular Formula

SMILES

CN(C)[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/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

InChIKey

FFTVPQUHLQBXQZ-KVUCHLLUSA-N

Compound name

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-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]+	458.19218	201.7
[M+Na]+	480.17412	207.5
[M-H]-	456.17762	204.3
[M+NH4]+	475.21872	213.0
[M+K]+	496.14806	207.0
[M+H-H2O]+	440.18216	195.4
[M+HCOO]-	502.18310	211.9
[M+CH3COO]-	516.19875	248.8
[M+Na-2H]-	478.15957	200.7
[M]+	457.18435	201.3
[M]-	457.18545	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.19218

201.7

[M+Na]+

480.17412

207.5

[M-H]-

456.17762

204.3

[M+NH4]+

475.21872

213.0

[M+K]+

496.14806

207.0

[M+H-H2O]+

440.18216

195.4

[M+HCOO]-

502.18310

211.9

[M+CH3COO]-

516.19875

248.8

[M+Na-2H]-

478.15957

200.7

[M]+

457.18435

201.3

[M]-

457.18545

201.3

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

Minocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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