PubChemLite - Microginin 711 (C39H61N5O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CNC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N

InChI

InChI=1S/C39H61N5O7/c1-7-8-9-10-11-12-29(40)24-41-35(26(4)5)38(49)44(6)34(21-25(2)3)37(48)42-32(22-27-13-17-30(45)18-14-27)36(47)43-33(39(50)51)23-28-15-19-31(46)20-16-28/h13-20,25-26,29,32-35,41,45-46H,7-12,21-24,40H2,1-6H3,(H,42,48)(H,43,47)(H,50,51)

InChIKey

PGCVTSQVAKRVDX-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-(2-aminononylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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]+	712.46438	242.7
[M+Na]+	734.44632	259.1
[M-H]-	710.44982	255.3
[M+NH4]+	729.49092	253.3
[M+K]+	750.42026	254.2
[M+H-H2O]+	694.45436	244.6
[M+HCOO]-	756.45530	223.6
[M+CH3COO]-	770.47095	297.7
[M+Na-2H]-	732.43177	304.1
[M]+	711.45655	230.9
[M]-	711.45765	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.46438

242.7

[M+Na]+

734.44632

259.1

[M-H]-

710.44982

255.3

[M+NH4]+

729.49092

253.3

[M+K]+

750.42026

254.2

[M+H-H2O]+

694.45436

244.6

[M+HCOO]-

756.45530

223.6

[M+CH3COO]-

770.47095

297.7

[M+Na-2H]-

732.43177

304.1

[M]+

711.45655

230.9

[M]-

711.45765

230.9

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

Microginin 711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe