PubChemLite - Microginin 578a (C30H50N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ASGNRABWPWMWMJ-UHFFFAOYSA-N

Compound name

2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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	231.6
[M+Na]+	601.35712	246.0
[M-H]-	577.36062	243.1
[M+NH4]+	596.40172	242.4
[M+K]+	617.33106	241.5
[M+H-H2O]+	561.36516	233.6
[M+HCOO]-	623.36610	214.8
[M+CH3COO]-	637.38175	269.9
[M+Na-2H]-	599.34257	223.4
[M]+	578.36735	222.0
[M]-	578.36845	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.37518

231.6

[M+Na]+

601.35712

246.0

[M-H]-

577.36062

243.1

[M+NH4]+

596.40172

242.4

[M+K]+

617.33106

241.5

[M+H-H2O]+

561.36516

233.6

[M+HCOO]-

623.36610

214.8

[M+CH3COO]-

637.38175

269.9

[M+Na-2H]-

599.34257

223.4

[M]+

578.36735

222.0

[M]-

578.36845

222.0

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

Microginin 578a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe