PubChemLite - Microginin 620a (C33H56N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H56N4O7/c1-9-10-11-12-13-14-25(34-6)29(39)30(40)35-28(22(4)5)32(42)36(7)26(19-21(2)3)31(41)37(8)27(33(43)44)20-23-15-17-24(38)18-16-23/h15-18,21-22,25-29,34,38-39H,9-14,19-20H2,1-8H3,(H,35,40)(H,43,44)

InChIKey

BVOBIHWGOVWVCP-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-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]+	621.42218	238.8
[M+Na]+	643.40412	254.5
[M-H]-	619.40762	252.3
[M+NH4]+	638.44872	254.7
[M+K]+	659.37806	252.4
[M+H-H2O]+	603.41216	242.8
[M+HCOO]-	665.41310	218.1
[M+CH3COO]-	679.42875	281.3
[M+Na-2H]-	641.38957	231.8
[M]+	620.41435	231.3
[M]-	620.41545	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.42218

238.8

[M+Na]+

643.40412

254.5

[M-H]-

619.40762

252.3

[M+NH4]+

638.44872

254.7

[M+K]+

659.37806

252.4

[M+H-H2O]+

603.41216

242.8

[M+HCOO]-

665.41310

218.1

[M+CH3COO]-

679.42875

281.3

[M+Na-2H]-

641.38957

231.8

[M]+

620.41435

231.3

[M]-

620.41545

231.3

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

Microginin 620a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe