PubChemLite - Zifanocycline (C29H36N4O7)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CN5CC6CC6C5)N(C)C

InChI

InChI=1S/C29H36N4O7/c1-31(2)18-8-15(11-33-9-13-5-14(13)10-33)23(34)20-16(18)6-12-7-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(12)24(20)35/h8,12-14,17,22,34-35,38,40H,5-7,9-11H2,1-4H3,(H2,30,39)/t12-,13?,14?,17-,22-,29-/m0/s1

InChIKey

LBKXOQRVWDAQSX-OMBSCLNISA-N

Compound name

(4S,4aS,5aR,12aR)-9-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-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]+	553.26568	222.8
[M+Na]+	575.24762	231.1
[M+NH4]+	570.29222	228.9
[M+K]+	591.22156	229.7
[M-H]-	551.25112	232.2
[M+Na-2H]-	573.23307	222.9
[M]+	552.25785	227.4
[M]-	552.25895	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.26568

222.8

[M+Na]+

575.24762

231.1

[M+NH4]+

570.29222

228.9

[M+K]+

591.22156

229.7

[M-H]-

551.25112

232.2

[M+Na-2H]-

573.23307

222.9

[M]+

552.25785

227.4

[M]-

552.25895

227.4

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

Zifanocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe