PubChemLite - 9-hydroxyminocycline (C23H27N3O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=C(C=C4N(C)C)O)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O

InChI

InChI=1S/C23H27N3O8/c1-25(2)11-7-12(27)17(28)14-9(11)5-8-6-10-16(26(3)4)19(30)15(22(24)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,27-29,32,34H,5-6H2,1-4H3,(H2,24,33)/t8-,10-,16-,23-/m0/s1

InChIKey

IFNKEKRNWOPIIK-IRDJJEOVSA-N

Compound name

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-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]+	474.18708	204.5
[M+Na]+	496.16902	210.2
[M-H]-	472.17252	206.1
[M+NH4]+	491.21362	214.6
[M+K]+	512.14296	210.4
[M+H-H2O]+	456.17706	198.6
[M+HCOO]-	518.17800	213.1
[M+CH3COO]-	532.19365	251.3
[M+Na-2H]-	494.15447	203.0
[M]+	473.17925	204.3
[M]-	473.18035	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18708

204.5

[M+Na]+

496.16902

210.2

[M-H]-

472.17252

206.1

[M+NH4]+

491.21362

214.6

[M+K]+

512.14296

210.4

[M+H-H2O]+

456.17706

198.6

[M+HCOO]-

518.17800

213.1

[M+CH3COO]-

532.19365

251.3

[M+Na-2H]-

494.15447

203.0

[M]+

473.17925

204.3

[M]-

473.18035

204.3

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

9-hydroxyminocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe