PubChemLite - 6-deoxybactobolin (C14H20Cl2N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1

InChIKey

GYTZHYRLVJRLBV-MNRSTLFMSA-N

Compound name

N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-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]+	367.08220	177.1
[M+Na]+	389.06414	183.4
[M-H]-	365.06764	178.4
[M+NH4]+	384.10874	191.0
[M+K]+	405.03808	180.4
[M+H-H2O]+	349.07218	175.0
[M+HCOO]-	411.07312	180.8
[M+CH3COO]-	425.08877	215.8
[M+Na-2H]-	387.04959	175.9
[M]+	366.07437	176.6
[M]-	366.07547	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.08220

177.1

[M+Na]+

389.06414

183.4

[M-H]-

365.06764

178.4

[M+NH4]+

384.10874

191.0

[M+K]+

405.03808

180.4

[M+H-H2O]+

349.07218

175.0

[M+HCOO]-

411.07312

180.8

[M+CH3COO]-

425.08877

215.8

[M+Na-2H]-

387.04959

175.9

[M]+

366.07437

176.6

[M]-

366.07547

176.6

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

6-deoxybactobolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe