PubChemLite - Microginin 558 (C30H46N4O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CC(=O)N1CCCC1C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)N

InChI

InChI=1S/C30H46N4O6/c1-2-3-4-5-6-9-22(31)20-27(36)33-18-7-10-25(33)28(37)32-24(17-14-21-12-15-23(35)16-13-21)29(38)34-19-8-11-26(34)30(39)40/h12-13,15-16,22,24-26,35H,2-11,14,17-20,31H2,1H3,(H,32,37)(H,39,40)

InChIKey

IKRSTJGYJNFCFV-UHFFFAOYSA-N

Compound name

1-[2-[[1-(3-aminodecanoyl)pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxylic 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]+	559.34902	236.1
[M+Na]+	581.33096	230.6
[M-H]-	557.33446	238.1
[M+NH4]+	576.37556	237.8
[M+K]+	597.30490	228.4
[M+H-H2O]+	541.33900	226.6
[M+HCOO]-	603.33994	244.2
[M+CH3COO]-	617.35559	253.6
[M+Na-2H]-	579.31641	222.4
[M]+	558.34119	232.3
[M]-	558.34229	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.34902

236.1

[M+Na]+

581.33096

230.6

[M-H]-

557.33446

238.1

[M+NH4]+

576.37556

237.8

[M+K]+

597.30490

228.4

[M+H-H2O]+

541.33900

226.6

[M+HCOO]-

603.33994

244.2

[M+CH3COO]-

617.35559

253.6

[M+Na-2H]-

579.31641

222.4

[M]+

558.34119

232.3

[M]-

558.34229

232.3

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

Microginin 558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe