PubChemLite - Microginin 747b (C37H54ClN5O9)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O

InChI

InChI=1S/C37H54ClN5O9/c1-22(2)31(42-33(47)23(3)40-35(49)32(46)28(39)10-8-6-5-7-9-19-38)36(50)43(4)30(21-25-13-17-27(45)18-14-25)34(48)41-29(37(51)52)20-24-11-15-26(44)16-12-24/h11-18,22-23,28-32,44-46H,5-10,19-21,39H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)

InChIKey

SKVUFSAOYWVJAQ-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]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]+	748.36828	252.8
[M+Na]+	770.35022	254.5
[M-H]-	746.35372	258.1
[M+NH4]+	765.39482	256.7
[M+K]+	786.32416	247.2
[M+H-H2O]+	730.35826	231.9
[M+HCOO]-	792.35920	257.7
[M+CH3COO]-	806.37485	297.4
[M+Na-2H]-	768.33567	290.3
[M]+	747.36045	293.7
[M]-	747.36155	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.36828

252.8

[M+Na]+

770.35022

254.5

[M-H]-

746.35372

258.1

[M+NH4]+

765.39482

256.7

[M+K]+

786.32416

247.2

[M+H-H2O]+

730.35826

231.9

[M+HCOO]-

792.35920

257.7

[M+CH3COO]-

806.37485

297.4

[M+Na-2H]-

768.33567

290.3

[M]+

747.36045

293.7

[M]-

747.36155

293.7

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

Microginin 747b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe