PubChemLite - Doxycycline (C22H24N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24N2O8/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/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

InChIKey

SGKRLCUYIXIAHR-AKNGSSGZSA-N

Compound name

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-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]+	445.16054	198.5
[M+Na]+	467.14248	205.6
[M-H]-	443.14598	199.1
[M+NH4]+	462.18708	209.6
[M+K]+	483.11642	204.0
[M+H-H2O]+	427.15052	192.9
[M+HCOO]-	489.15146	206.0
[M+CH3COO]-	503.16711	239.8
[M+Na-2H]-	465.12793	197.2
[M]+	444.15271	197.6
[M]-	444.15381	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.16054

198.5

[M+Na]+

467.14248

205.6

[M-H]-

443.14598

199.1

[M+NH4]+

462.18708

209.6

[M+K]+

483.11642

204.0

[M+H-H2O]+

427.15052

192.9

[M+HCOO]-

489.15146

206.0

[M+CH3COO]-

503.16711

239.8

[M+Na-2H]-

465.12793

197.2

[M]+

444.15271

197.6

[M]-

444.15381

197.6

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

Doxycycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe