PubChemLite - Destomycin b (C21H39N3O13)

Structural Information

Molecular Formula

SMILES

CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)NC

InChI

InChI=1S/C21H39N3O13/c1-23-7-3-8(24-2)11(28)16(10(7)27)34-20-18-17(12(29)9(5-26)33-20)36-21(37-18)19(32)14(31)13(30)15(35-21)6(22)4-25/h6-20,23-32H,3-5,22H2,1-2H3

InChIKey

XQRJFJIKNNEPNI-UHFFFAOYSA-N

Compound name

6'-(1-amino-2-hydroxyethyl)-4-[2,6-dihydroxy-3,5-bis(methylamino)cyclohexyl]oxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

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]+	542.25558	227.2
[M+Na]+	564.23752	225.3
[M-H]-	540.24102	220.0
[M+NH4]+	559.28212	226.8
[M+K]+	580.21146	234.5
[M+H-H2O]+	524.24556	222.1
[M+HCOO]-	586.24650	228.7
[M+CH3COO]-	600.26215	232.9
[M+Na-2H]-	562.22297	253.6
[M]+	541.24775	230.4
[M]-	541.24885	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.25558

227.2

[M+Na]+

564.23752

225.3

[M-H]-

540.24102

220.0

[M+NH4]+

559.28212

226.8

[M+K]+

580.21146

234.5

[M+H-H2O]+

524.24556

222.1

[M+HCOO]-

586.24650

228.7

[M+CH3COO]-

600.26215

232.9

[M+Na-2H]-

562.22297

253.6

[M]+

541.24775

230.4

[M]-

541.24885

230.4

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

Destomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe