PubChemLite - Homospectinomycin dihydrochloride (C15H26N2O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

InChI

InChI=1S/C15H26N2O7/c1-6-4-5-7(18)15(21)14(22-6)23-13-11(20)8(16-2)10(19)9(17-3)12(13)24-15/h6,8-14,16-17,19-21H,4-5H2,1-3H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1

InChIKey

QUCDOQYZEHOJNX-XLBYJKOOSA-N

Compound name

(1R,3R,4S,5S,6R,7S,8R,10S,12R)-1,5,7-trihydroxy-12-methyl-4,6-bis(methylamino)-2,9,11-trioxatricyclo[8.5.0.03,8]pentadecan-15-one

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]+	347.18128	178.6
[M+Na]+	369.16322	181.7
[M-H]-	345.16672	182.3
[M+NH4]+	364.20782	188.8
[M+K]+	385.13716	187.1
[M+H-H2O]+	329.17126	172.7
[M+HCOO]-	391.17220	186.1
[M+CH3COO]-	405.18785	215.6
[M+Na-2H]-	367.14867	181.8
[M]+	346.17345	173.3
[M]-	346.17455	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18128

178.6

[M+Na]+

369.16322

181.7

[M-H]-

345.16672

182.3

[M+NH4]+

364.20782

188.8

[M+K]+

385.13716

187.1

[M+H-H2O]+

329.17126

172.7

[M+HCOO]-

391.17220

186.1

[M+CH3COO]-

405.18785

215.6

[M+Na-2H]-

367.14867

181.8

[M]+

346.17345

173.3

[M]-

346.17455

173.3

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

Homospectinomycin dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe