PubChemLite - Microginin 578c (C30H50N4O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)O)O)N

InChI

InChI=1S/C30H50N4O7/c1-7-8-9-10-11-12-23(31)26(36)27(37)32-20(4)28(38)33(5)24(18-21-13-15-22(35)16-14-21)29(39)34(6)25(30(40)41)17-19(2)3/h13-16,19-20,23-26,35-36H,7-12,17-18,31H2,1-6H3,(H,32,37)(H,40,41)

InChIKey

PNNZPCLTHYPTIC-UHFFFAOYSA-N

Compound name

2-[[2-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoic acid

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]+	579.37518	226.5
[M+Na]+	601.35712	242.2
[M-H]-	577.36062	239.4
[M+NH4]+	596.40172	240.0
[M+K]+	617.33106	238.0
[M+H-H2O]+	561.36516	229.8
[M+HCOO]-	623.36610	208.6
[M+CH3COO]-	637.38175	272.2
[M+Na-2H]-	599.34257	220.0
[M]+	578.36735	217.6
[M]-	578.36845	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.37518

226.5

[M+Na]+

601.35712

242.2

[M-H]-

577.36062

239.4

[M+NH4]+

596.40172

240.0

[M+K]+

617.33106

238.0

[M+H-H2O]+

561.36516

229.8

[M+HCOO]-

623.36610

208.6

[M+CH3COO]-

637.38175

272.2

[M+Na-2H]-

599.34257

220.0

[M]+

578.36735

217.6

[M]-

578.36845

217.6

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

Microginin 578c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe