PubChemLite - 9-aminominocycline (C23H28N4O7)

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)N)N(C)C

InChI

InChI=1S/C23H28N4O7/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28-29,32,34H,5-6,24H2,1-4H3,(H2,25,33)/t8-,10-,16-,23-/m0/s1

InChIKey

IQIPCMYBFDOLBO-IRDJJEOVSA-N

Compound name

(4S,4aS,5aR,12aR)-9-amino-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]+	473.20308	206.3
[M+Na]+	495.18502	212.0
[M-H]-	471.18852	208.6
[M+NH4]+	490.22962	216.6
[M+K]+	511.15896	212.0
[M+H-H2O]+	455.19306	200.1
[M+HCOO]-	517.19400	216.6
[M+CH3COO]-	531.20965	255.9
[M+Na-2H]-	493.17047	204.4
[M]+	472.19525	204.8
[M]-	472.19635	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20308

206.3

[M+Na]+

495.18502

212.0

[M-H]-

471.18852

208.6

[M+NH4]+

490.22962

216.6

[M+K]+

511.15896

212.0

[M+H-H2O]+

455.19306

200.1

[M+HCOO]-

517.19400

216.6

[M+CH3COO]-

531.20965

255.9

[M+Na-2H]-

493.17047

204.4

[M]+

472.19525

204.8

[M]-

472.19635

204.8

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

9-aminominocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe