PubChemLite - Tetracycline (C22H24N2O8)

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)N)N(C)C)O

InChI

InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

InChIKey

NWXMGUDVXFXRIG-WESIUVDSSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-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]+	445.16054	197.6
[M+Na]+	467.14248	205.2
[M-H]-	443.14598	198.1
[M+NH4]+	462.18708	210.5
[M+K]+	483.11642	203.5
[M+H-H2O]+	427.15052	192.4
[M+HCOO]-	489.15146	205.1
[M+CH3COO]-	503.16711	237.8
[M+Na-2H]-	465.12793	198.6
[M]+	444.15271	196.9
[M]-	444.15381	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.16054

197.6

[M+Na]+

467.14248

205.2

[M-H]-

443.14598

198.1

[M+NH4]+

462.18708

210.5

[M+K]+

483.11642

203.5

[M+H-H2O]+

427.15052

192.4

[M+HCOO]-

489.15146

205.1

[M+CH3COO]-

503.16711

237.8

[M+Na-2H]-

465.12793

198.6

[M]+

444.15271

196.9

[M]-

444.15381

196.9

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

Tetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe