PubChemLite - Mucronine d (C37H51N5O6)

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)N(C)C)OC

InChI

InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+

InChIKey

YTPWZBXRZAQHQB-FBMGVBCBSA-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-(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]+	662.39118	257.3
[M+Na]+	684.37312	253.4
[M-H]-	660.37662	256.3
[M+NH4]+	679.41772	251.1
[M+K]+	700.34706	253.2
[M+H-H2O]+	644.38116	251.4
[M+HCOO]-	706.38210	258.1
[M+CH3COO]-	720.39775	276.0
[M+Na-2H]-	682.35857	246.7
[M]+	661.38335	254.7
[M]-	661.38445	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.39118

257.3

[M+Na]+

684.37312

253.4

[M-H]-

660.37662

256.3

[M+NH4]+

679.41772

251.1

[M+K]+

700.34706

253.2

[M+H-H2O]+

644.38116

251.4

[M+HCOO]-

706.38210

258.1

[M+CH3COO]-

720.39775

276.0

[M+Na-2H]-

682.35857

246.7

[M]+

661.38335

254.7

[M]-

661.38445

254.7

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

Mucronine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe