Anhydro-6-demethyltetracycline (C21H20N2O7)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2CC3=C(C(=C4C(=C3)C=CC=C4O)O)C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O

InChI

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

InChIKey

MKMODNONNZFRNH-QYAMTVPHSA-N

Compound name

(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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	190.4
[M+Na]+	435.116258	198.1
[M-H]-	411.119764	192.5
[M+NH4]+	430.160863	203.3
[M+K]+	451.090198	195.7
[M+H-H2O]+	395.124300	184.1
[M+HCOO]-	457.125241	201.4
[M+CH3COO]-	471.140891	232.4
[M+Na-2H]-	433.101706	191.8
[M]+	412.12649142	189.9
[M]-	412.12758858	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.134316

190.4

[M+Na]+

435.116258

198.1

[M-H]-

411.119764

192.5

[M+NH4]+

430.160863

203.3

[M+K]+

451.090198

195.7

[M+H-H2O]+

395.124300

184.1

[M+HCOO]-

457.125241

201.4

[M+CH3COO]-

471.140891

232.4

[M+Na-2H]-

433.101706

191.8

[M]+

412.12649142

189.9

[M]-

412.12758858

189.9

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

Anhydro-6-demethyltetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe