PubChemLite - Quintomycin d. (C23H45N5O13)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N

InChI

InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2

InChIKey

BRSBFYLXCMGALM-UHFFFAOYSA-N

Compound name

5-amino-2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

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]+	600.30868	238.2
[M+Na]+	622.29062	237.0
[M-H]-	598.29412	230.7
[M+NH4]+	617.33522	238.0
[M+K]+	638.26456	248.2
[M+H-H2O]+	582.29866	230.5
[M+HCOO]-	644.29960	239.5
[M+CH3COO]-	658.31525	243.3
[M+Na-2H]-	620.27607	268.8
[M]+	599.30085	242.9
[M]-	599.30195	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.30868

238.2

[M+Na]+

622.29062

237.0

[M-H]-

598.29412

230.7

[M+NH4]+

617.33522

238.0

[M+K]+

638.26456

248.2

[M+H-H2O]+

582.29866

230.5

[M+HCOO]-

644.29960

239.5

[M+CH3COO]-

658.31525

243.3

[M+Na-2H]-

620.27607

268.8

[M]+

599.30085

242.9

[M]-

599.30195

242.9

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

Quintomycin d.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe