PubChemLite - Antibiotic 2230c (C29H55N5O19)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)N

InChI

InChI=1S/C29H55N5O19/c30-2-8-23(52-28-20(44)19(43)16(40)10(4-36)48-28)18(42)13(34)27(46-8)51-24-11(5-37)49-29(21(24)45)53-25-14(38)6(31)1-7(32)22(25)50-26-12(33)17(41)15(39)9(3-35)47-26/h6-29,35-45H,1-5,30-34H2

InChIKey

GESYZSHWHHOJFW-UHFFFAOYSA-N

Compound name

2-[5-amino-2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	778.35638	264.6
[M+Na]+	800.33832	262.6
[M-H]-	776.34182	258.5
[M+NH4]+	795.38292	264.4
[M+K]+	816.31226	274.9
[M+H-H2O]+	760.34636	261.2
[M+HCOO]-	822.34730	265.3
[M+CH3COO]-	836.36295	268.4
[M+Na-2H]-	798.32377	298.1
[M]+	777.34855	265.6
[M]-	777.34965	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.35638

264.6

[M+Na]+

800.33832

262.6

[M-H]-

776.34182

258.5

[M+NH4]+

795.38292

264.4

[M+K]+

816.31226

274.9

[M+H-H2O]+

760.34636

261.2

[M+HCOO]-

822.34730

265.3

[M+CH3COO]-

836.36295

268.4

[M+Na-2H]-

798.32377

298.1

[M]+

777.34855

265.6

[M]-

777.34965

265.6

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

Antibiotic 2230c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe