PubChemLite - Microginin 606b (C32H54N4O7)

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)N

InChI

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

InChIKey

ZTVCLQNALJYQRF-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)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]+	607.40651	230.7
[M+Na]+	629.38845	246.4
[M-H]-	605.39195	244.1
[M+NH4]+	624.43305	245.6
[M+K]+	645.36239	243.7
[M+H-H2O]+	589.39649	234.3
[M+HCOO]-	651.39743	209.7
[M+CH3COO]-	665.41308	278.4
[M+Na-2H]-	627.37390	224.2
[M]+	606.39868	222.2
[M]-	606.39978	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.40651

230.7

[M+Na]+

629.38845

246.4

[M-H]-

605.39195

244.1

[M+NH4]+

624.43305

245.6

[M+K]+

645.36239

243.7

[M+H-H2O]+

589.39649

234.3

[M+HCOO]-

651.39743

209.7

[M+CH3COO]-

665.41308

278.4

[M+Na-2H]-

627.37390

224.2

[M]+

606.39868

222.2

[M]-

606.39978

222.2

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

Microginin 606b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe