PubChemLite - Microginin 649 (C33H55N5O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H55N5O8/c1-7-8-9-10-11-12-24(34)28(40)32(44)35-21(6)29(41)38-27(20(4)5)31(43)36-25(17-19(2)3)30(42)37-26(33(45)46)18-22-13-15-23(39)16-14-22/h13-16,19-21,24-28,39-40H,7-12,17-18,34H2,1-6H3,(H,35,44)(H,36,43)(H,37,42)(H,38,41)(H,45,46)

InChIKey

GVNAHVNLGQRLGJ-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-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]+	650.41238	231.1
[M+Na]+	672.39432	245.4
[M-H]-	648.39782	245.9
[M+NH4]+	667.43892	241.3
[M+K]+	688.36826	242.0
[M+H-H2O]+	632.40236	231.5
[M+HCOO]-	694.40330	205.4
[M+CH3COO]-	708.41895	283.9
[M+Na-2H]-	670.37977	287.6
[M]+	649.40455	218.3
[M]-	649.40565	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.41238

231.1

[M+Na]+

672.39432

245.4

[M-H]-

648.39782

245.9

[M+NH4]+

667.43892

241.3

[M+K]+

688.36826

242.0

[M+H-H2O]+

632.40236

231.5

[M+HCOO]-

694.40330

205.4

[M+CH3COO]-

708.41895

283.9

[M+Na-2H]-

670.37977

287.6

[M]+

649.40455

218.3

[M]-

649.40565

218.3

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

Microginin 649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe