PubChemLite - Antibiotic sf 1902a2 (C30H53N5O9)

Structural Information

Molecular Formula

SMILES

CCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C

InChI

InChI=1S/C30H53N5O9/c1-9-11-12-22-18(6)30(43)35(8)21(13-16(3)4)27(40)33-24(17(5)10-2)29(42)32-20(15-36)26(39)34-25(19(7)37)28(41)31-14-23(38)44-22/h16-22,24-25,36-37H,9-15H2,1-8H3,(H,31,41)(H,32,42)(H,33,40)(H,34,39)

InChIKey

FGESHKULHDNOBC-UHFFFAOYSA-N

Compound name

12-butan-2-yl-19-butyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-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]+	628.39162	258.3
[M+Na]+	650.37356	259.5
[M-H]-	626.37706	246.4
[M+NH4]+	645.41816	254.3
[M+K]+	666.34750	251.4
[M+H-H2O]+	610.38160	251.2
[M+HCOO]-	672.38254	255.8
[M+CH3COO]-	686.39819	256.8
[M+Na-2H]-	648.35901	264.3
[M]+	627.38379	258.4
[M]-	627.38489	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.39162

258.3

[M+Na]+

650.37356

259.5

[M-H]-

626.37706

246.4

[M+NH4]+

645.41816

254.3

[M+K]+

666.34750

251.4

[M+H-H2O]+

610.38160

251.2

[M+HCOO]-

672.38254

255.8

[M+CH3COO]-

686.39819

256.8

[M+Na-2H]-

648.35901

264.3

[M]+

627.38379

258.4

[M]-

627.38489

258.4

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

Antibiotic sf 1902a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe