6-demethyltetracycline (C21H22N2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O

InChI

InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1

InChIKey

RMVMLZHPWMTQGK-SOUFLCLCSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-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]+	431.144876	193.7
[M+Na]+	453.126818	200.4
[M-H]-	429.130324	194.2
[M+NH4]+	448.171423	205.1
[M+K]+	469.100758	198.7
[M+H-H2O]+	413.134860	187.9
[M+HCOO]-	475.135801	201.7
[M+CH3COO]-	489.151451	235.4
[M+Na-2H]-	451.112266	193.6
[M]+	430.13705142	192.0
[M]-	430.13814858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.144876

193.7

[M+Na]+

453.126818

200.4

[M-H]-

429.130324

194.2

[M+NH4]+

448.171423

205.1

[M+K]+

469.100758

198.7

[M+H-H2O]+

413.134860

187.9

[M+HCOO]-

475.135801

201.7

[M+CH3COO]-

489.151451

235.4

[M+Na-2H]-

451.112266

193.6

[M]+

430.13705142

192.0

[M]-

430.13814858

192.0

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

6-demethyltetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe