PubChemLite - Microginin 620b (C33H56N4O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(C(=O)NC(CC(C)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/C33H56N4O7/c1-8-9-10-11-12-13-25(34-6)29(39)31(41)35-26(18-21(2)3)32(42)37(7)28(19-22(4)5)30(40)36-27(33(43)44)20-23-14-16-24(38)17-15-23/h14-17,21-22,25-29,34,38-39H,8-13,18-20H2,1-7H3,(H,35,41)(H,36,40)(H,43,44)

InChIKey

BHNWOFWIABVRBK-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-4-methylpentanoyl]-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]+	621.42218	238.9
[M+Na]+	643.40412	253.2
[M-H]-	619.40762	250.6
[M+NH4]+	638.44872	251.1
[M+K]+	659.37806	250.5
[M+H-H2O]+	603.41216	241.1
[M+HCOO]-	665.41310	218.7
[M+CH3COO]-	679.42875	278.7
[M+Na-2H]-	641.38957	230.4
[M]+	620.41435	229.8
[M]-	620.41545	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.42218

238.9

[M+Na]+

643.40412

253.2

[M-H]-

619.40762

250.6

[M+NH4]+

638.44872

251.1

[M+K]+

659.37806

250.5

[M+H-H2O]+

603.41216

241.1

[M+HCOO]-

665.41310

218.7

[M+CH3COO]-

679.42875

278.7

[M+Na-2H]-

641.38957

230.4

[M]+

620.41435

229.8

[M]-

620.41545

229.8

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

Microginin 620b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe