PubChemLite - Balgacyclamide c (C28H36N6O6S)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(=CS2)C(=O)NCC(=O)NC(C(=O)NC(C3=NC(C(O3)C)C(=O)N1)CC4=CC=CC=C4)C(C)O

InChI

InChI=1S/C28H36N6O6S/c1-5-14(2)21-28-31-19(13-41-28)24(37)29-12-20(36)32-22(15(3)35)25(38)30-18(11-17-9-7-6-8-10-17)27-34-23(16(4)40-27)26(39)33-21/h6-10,13-16,18,21-23,35H,5,11-12H2,1-4H3,(H,29,37)(H,30,38)(H,32,36)(H,33,39)

InChIKey

QKBDCVSHWVPQHK-UHFFFAOYSA-N

Compound name

17-benzyl-4-butan-2-yl-14-(1-hydroxyethyl)-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone

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]+	585.24898	233.6
[M+Na]+	607.23092	237.0
[M-H]-	583.23442	227.6
[M+NH4]+	602.27552	229.2
[M+K]+	623.20486	232.7
[M+H-H2O]+	567.23896	232.5
[M+HCOO]-	629.23990	225.5
[M+CH3COO]-	643.25555	233.7
[M+Na-2H]-	605.21637	223.0
[M]+	584.24115	228.9
[M]-	584.24225	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.24898

233.6

[M+Na]+

607.23092

237.0

[M-H]-

583.23442

227.6

[M+NH4]+

602.27552

229.2

[M+K]+

623.20486

232.7

[M+H-H2O]+

567.23896

232.5

[M+HCOO]-

629.23990

225.5

[M+CH3COO]-

643.25555

233.7

[M+Na-2H]-

605.21637

223.0

[M]+

584.24115

228.9

[M]-

584.24225

228.9

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

Balgacyclamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe