PubChemLite - Macbecin ii (C30H44N2O8)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C(/C=C(/C(C(/C=C/C=C(/C(=O)NC2=CC(=CC(=C2O)C1OC)O)\C)C)OC(=O)N)\C)C)OC)OC

InChI

InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9+,17-11+,18-12+

InChIKey

SVSFCSOFEPJFSF-AQKZPVJGSA-N

Compound name

[(4E,6E,10E)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

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]+	561.31703	238.8
[M+Na]+	583.29897	243.8
[M-H]-	559.30247	237.2
[M+NH4]+	578.34357	239.1
[M+K]+	599.27291	242.2
[M+H-H2O]+	543.30701	235.4
[M+HCOO]-	605.30795	246.0
[M+CH3COO]-	619.32360	250.0
[M+Na-2H]-	581.28442	229.4
[M]+	560.30920	238.9
[M]-	560.31030	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.31703

238.8

[M+Na]+

583.29897

243.8

[M-H]-

559.30247

237.2

[M+NH4]+

578.34357

239.1

[M+K]+

599.27291

242.2

[M+H-H2O]+

543.30701

235.4

[M+HCOO]-

605.30795

246.0

[M+CH3COO]-

619.32360

250.0

[M+Na-2H]-

581.28442

229.4

[M]+

560.30920

238.9

[M]-

560.31030

238.9

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

Macbecin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe