PubChemLite - Microginin 606a (C32H54N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H54N4O7/c1-8-9-10-11-12-13-24(33-6)28(38)30(40)35-27(21(4)5)29(39)34-25(18-20(2)3)31(41)36(7)26(32(42)43)19-22-14-16-23(37)17-15-22/h14-17,20-21,24-28,33,37-38H,8-13,18-19H2,1-7H3,(H,34,39)(H,35,40)(H,42,43)

InChIKey

JJYYAKSAIIOBMQ-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]amino]-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]+	607.40651	235.8
[M+Na]+	629.38845	250.2
[M-H]-	605.39195	247.9
[M+NH4]+	624.43305	248.0
[M+K]+	645.36239	247.2
[M+H-H2O]+	589.39649	238.1
[M+HCOO]-	651.39743	216.0
[M+CH3COO]-	665.41308	276.1
[M+Na-2H]-	627.37390	227.7
[M]+	606.39868	226.6
[M]-	606.39978	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.40651

235.8

[M+Na]+

629.38845

250.2

[M-H]-

605.39195

247.9

[M+NH4]+

624.43305

248.0

[M+K]+

645.36239

247.2

[M+H-H2O]+

589.39649

238.1

[M+HCOO]-

651.39743

216.0

[M+CH3COO]-

665.41308

276.1

[M+Na-2H]-

627.37390

227.7

[M]+

606.39868

226.6

[M]-

606.39978

226.6

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

Microginin 606a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe