PubChemLite - Nodulapeptin 879 (C45H65N7O11)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)COC(=O)C)CCC2=CC=C(C=C2)O)C)CCC3=CC=CC=C3

InChI

InChI=1S/C45H65N7O11/c1-7-27(3)37-42(58)47-34(23-19-30-14-10-9-11-15-30)43(59)52(6)36(24-20-31-17-21-32(54)22-18-31)41(57)48-35(26-63-29(5)53)39(55)46-25-13-12-16-33(40(56)50-37)49-45(62)51-38(44(60)61)28(4)8-2/h9-11,14-15,17-18,21-22,27-28,33-38,54H,7-8,12-13,16,19-20,23-26H2,1-6H3,(H,46,55)(H,47,58)(H,48,57)(H,50,56)(H,60,61)(H2,49,51,62)

InChIKey

LTVNLDSXISIYIL-UHFFFAOYSA-N

Compound name

2-[[3-(acetyloxymethyl)-12-butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic 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]+	880.48148	296.1
[M+Na]+	902.46342	298.2
[M-H]-	878.46692	288.8
[M+NH4]+	897.50802	293.7
[M+K]+	918.43736	275.5
[M+H-H2O]+	862.47146	263.6
[M+HCOO]-	924.47240	294.1
[M+CH3COO]-	938.48805	296.6
[M+Na-2H]-	900.44887	307.6
[M]+	879.47365	311.4
[M]-	879.47475	311.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

880.48148

296.1

[M+Na]+

902.46342

298.2

[M-H]-

878.46692

288.8

[M+NH4]+

897.50802

293.7

[M+K]+

918.43736

275.5

[M+H-H2O]+

862.47146

263.6

[M+HCOO]-

924.47240

294.1

[M+CH3COO]-

938.48805

296.6

[M+Na-2H]-

900.44887

307.6

[M]+

879.47365

311.4

[M]-

879.47475

311.4

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

Nodulapeptin 879

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe