4-methylamino-4-de(dimethylamino)anhydrotetracycline (C21H20N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)NC)O)O

InChI

InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1

InChIKey

LJLCFQKDCDGSSK-QYAMTVPHSA-N

Compound name

(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-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]+	413.134316	191.7
[M+Na]+	435.116258	200.2
[M-H]-	411.119764	192.8
[M+NH4]+	430.160863	204.2
[M+K]+	451.090198	196.5
[M+H-H2O]+	395.124300	185.6
[M+HCOO]-	457.125241	202.1
[M+CH3COO]-	471.140891	231.2
[M+Na-2H]-	433.101706	193.0
[M]+	412.12649142	190.5
[M]-	412.12758858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.134316

191.7

[M+Na]+

435.116258

200.2

[M-H]-

411.119764

192.8

[M+NH4]+

430.160863

204.2

[M+K]+

451.090198

196.5

[M+H-H2O]+

395.124300

185.6

[M+HCOO]-

457.125241

202.1

[M+CH3COO]-

471.140891

231.2

[M+Na-2H]-

433.101706

193.0

[M]+

412.12649142

190.5

[M]-

412.12758858

190.5

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

4-methylamino-4-de(dimethylamino)anhydrotetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe