PubChemLite - Antibiotic sf 1902a3 (C31H55N5O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)C)CC(C)C)C)C

InChI

InChI=1S/C31H55N5O9/c1-9-10-11-12-13-23-19(6)31(44)36(8)22(14-17(2)3)28(41)34-25(18(4)5)30(43)33-21(16-37)27(40)35-26(20(7)38)29(42)32-15-24(39)45-23/h17-23,25-26,37-38H,9-16H2,1-8H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)

InChIKey

AYWUZCRVBGTKOG-UHFFFAOYSA-N

Compound name

19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

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]+	642.40724	261.1
[M+Na]+	664.38918	262.3
[M-H]-	640.39268	249.2
[M+NH4]+	659.43378	257.1
[M+K]+	680.36312	240.5
[M+H-H2O]+	624.39722	254.6
[M+HCOO]-	686.39816	258.5
[M+CH3COO]-	700.41381	259.5
[M+Na-2H]-	662.37463	267.2
[M]+	641.39941	261.2
[M]-	641.40051	261.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.40724

261.1

[M+Na]+

664.38918

262.3

[M-H]-

640.39268

249.2

[M+NH4]+

659.43378

257.1

[M+K]+

680.36312

240.5

[M+H-H2O]+

624.39722

254.6

[M+HCOO]-

686.39816

258.5

[M+CH3COO]-

700.41381

259.5

[M+Na-2H]-

662.37463

267.2

[M]+

641.39941

261.2

[M]-

641.40051

261.2

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

Antibiotic sf 1902a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe