PubChemLite - Frangulanine (C28H44N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C

InChI

InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-

InChIKey

ULQXKOIGVXLOOC-PFONDFGASA-N

Compound name

2-(dimethylamino)-3-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

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]+	501.34352	219.4
[M+Na]+	523.32546	222.0
[M+NH4]+	518.37006	221.5
[M+K]+	539.29940	218.4
[M-H]-	499.32896	211.3
[M+Na-2H]-	521.31091	205.2
[M]+	500.33569	216.3
[M]-	500.33679	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.34352

219.4

[M+Na]+

523.32546

222.0

[M+NH4]+

518.37006

221.5

[M+K]+

539.29940

218.4

[M-H]-

499.32896

211.3

[M+Na-2H]-

521.31091

205.2

[M]+

500.33569

216.3

[M]-

500.33679

216.3

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

Frangulanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe