PubChemLite - Bactobolin (C14H20Cl2N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N

InChI

InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1

InChIKey

RBCHRRIVFAIGFI-RGBMRXMBSA-N

Compound name

(2S)-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide

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]+	383.07713	178.7
[M+Na]+	405.05907	185.2
[M-H]-	381.06257	179.0
[M+NH4]+	400.10367	191.4
[M+K]+	421.03301	182.4
[M+H-H2O]+	365.06711	177.2
[M+HCOO]-	427.06805	181.2
[M+CH3COO]-	441.08370	217.7
[M+Na-2H]-	403.04452	176.8
[M]+	382.06930	178.4
[M]-	382.07040	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.07713

178.7

[M+Na]+

405.05907

185.2

[M-H]-

381.06257

179.0

[M+NH4]+

400.10367

191.4

[M+K]+

421.03301

182.4

[M+H-H2O]+

365.06711

177.2

[M+HCOO]-

427.06805

181.2

[M+CH3COO]-

441.08370

217.7

[M+Na-2H]-

403.04452

176.8

[M]+

382.06930

178.4

[M]-

382.07040

178.4

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

Bactobolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe