PubChemLite - Jubanine c (C39H47N5O5)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C

InChI

InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

InChIKey

JMILOTKBOBTKBB-FCQUAONHSA-N

Compound name

N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

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]+	666.36498	243.0
[M+Na]+	688.34692	233.7
[M-H]-	664.35042	230.2
[M+NH4]+	683.39152	238.7
[M+K]+	704.32086	235.8
[M+H-H2O]+	648.35496	240.0
[M+HCOO]-	710.35590	234.2
[M+CH3COO]-	724.37155	237.9
[M+Na-2H]-	686.33237	241.5
[M]+	665.35715	240.5
[M]-	665.35825	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.36498

243.0

[M+Na]+

688.34692

233.7

[M-H]-

664.35042

230.2

[M+NH4]+

683.39152

238.7

[M+K]+

704.32086

235.8

[M+H-H2O]+

648.35496

240.0

[M+HCOO]-

710.35590

234.2

[M+CH3COO]-

724.37155

237.9

[M+Na-2H]-

686.33237

241.5

[M]+

665.35715

240.5

[M]-

665.35825

240.5

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

Jubanine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe