PubChemLite - Anabaenopeptin 891 (C44H65N11O9)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)C

InChI

InChI=1S/C44H65N11O9/c1-5-27(2)36-41(61)54(3)33(22-21-28-15-8-6-9-16-28)40(60)55(4)34(26-35(45)56)39(59)50-32(25-29-17-10-7-11-18-29)37(57)48-23-13-12-19-30(38(58)53-36)51-44(64)52-31(42(62)63)20-14-24-49-43(46)47/h6-11,15-18,27,30-34,36H,5,12-14,19-26H2,1-4H3,(H2,45,56)(H,48,57)(H,50,59)(H,53,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)

InChIKey

VAXBONMUZWUDCJ-UHFFFAOYSA-N

Compound name

2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic 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]+	892.50392	304.1
[M+Na]+	914.48586	304.7
[M-H]-	890.48936	296.2
[M+NH4]+	909.53046	301.7
[M+K]+	930.45980	287.3
[M+H-H2O]+	874.49390	271.0
[M+HCOO]-	936.49484	301.6
[M+CH3COO]-	950.51049	303.7
[M+Na-2H]-	912.47131	322.6
[M]+	891.49609	324.1
[M]-	891.49719	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

892.50392

304.1

[M+Na]+

914.48586

304.7

[M-H]-

890.48936

296.2

[M+NH4]+

909.53046

301.7

[M+K]+

930.45980

287.3

[M+H-H2O]+

874.49390

271.0

[M+HCOO]-

936.49484

301.6

[M+CH3COO]-

950.51049

303.7

[M+Na-2H]-

912.47131

322.6

[M]+

891.49609

324.1

[M]-

891.49719

324.1

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

Anabaenopeptin 891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe