PubChemLite - Jubanine a (C40H49N5O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC

InChI

InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+

InChIKey

YDFMRHVTUVJMHS-XUTLUUPISA-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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-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]+	696.37558	259.0
[M+Na]+	718.35752	254.6
[M-H]-	694.36102	260.8
[M+NH4]+	713.40212	250.6
[M+K]+	734.33146	253.6
[M+H-H2O]+	678.36556	251.2
[M+HCOO]-	740.36650	260.7
[M+CH3COO]-	754.38215	279.5
[M+Na-2H]-	716.34297	250.4
[M]+	695.36775	255.1
[M]-	695.36885	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.37558

259.0

[M+Na]+

718.35752

254.6

[M-H]-

694.36102

260.8

[M+NH4]+

713.40212

250.6

[M+K]+

734.33146

253.6

[M+H-H2O]+

678.36556

251.2

[M+HCOO]-

740.36650

260.7

[M+CH3COO]-

754.38215

279.5

[M+Na-2H]-

716.34297

250.4

[M]+

695.36775

255.1

[M]-

695.36885

255.1

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

Jubanine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe