Globomycin (C32H57N5O9)

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)CC)CC(C)C)C)C

InChI

InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)

InChIKey

VFGBXFZXJAWPOE-UHFFFAOYSA-N

Compound name

12-butan-2-yl-19-hexyl-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]+	656.422926	263.8
[M+Na]+	678.404868	265.1
[M-H]-	654.408374	252.0
[M+NH4]+	673.449473	259.8
[M+K]+	694.378808	243.1
[M+H-H2O]+	638.412910	258.0
[M+HCOO]-	700.413851	261.2
[M+CH3COO]-	714.429501	262.2
[M+Na-2H]-	676.390316	270.1
[M]+	655.41510142	264.0
[M]-	655.41619858	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.422926

263.8

[M+Na]+

678.404868

265.1

[M-H]-

654.408374

252.0

[M+NH4]+

673.449473

259.8

[M+K]+

694.378808

243.1

[M+H-H2O]+

638.412910

258.0

[M+HCOO]-

700.413851

261.2

[M+CH3COO]-

714.429501

262.2

[M+Na-2H]-

676.390316

270.1

[M]+

655.41510142

264.0

[M]-

655.41619858

264.0

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

Globomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe