PubChemLite - Nummularine a (C36H49N5O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC)OC

InChI

InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+

InChIKey

BZZQDUJJXJCFBF-BMRADRMJSA-N

Compound name

N-[1-[(13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanamide

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]+	648.37558	254.1
[M+Na]+	670.35752	250.5
[M-H]-	646.36102	251.9
[M+NH4]+	665.40212	247.9
[M+K]+	686.33146	249.2
[M+H-H2O]+	630.36556	248.2
[M+HCOO]-	692.36650	254.7
[M+CH3COO]-	706.38215	270.8
[M+Na-2H]-	668.34297	244.5
[M]+	647.36775	250.0
[M]-	647.36885	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.37558

254.1

[M+Na]+

670.35752

250.5

[M-H]-

646.36102

251.9

[M+NH4]+

665.40212

247.9

[M+K]+

686.33146

249.2

[M+H-H2O]+

630.36556

248.2

[M+HCOO]-

692.36650

254.7

[M+CH3COO]-

706.38215

270.8

[M+Na-2H]-

668.34297

244.5

[M]+

647.36775

250.0

[M]-

647.36885

250.0

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

Nummularine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe