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	248.4
[M+Na]+	523.32546	243.0
[M-H]-	499.32896	228.0
[M+NH4]+	518.37006	251.7
[M+K]+	539.29940	245.1
[M+H-H2O]+	483.33350	248.8
[M+HCOO]-	545.33444	240.4
[M+CH3COO]-	559.35009	249.4
[M+Na-2H]-	521.31091	246.3
[M]+	500.33569	249.4
[M]-	500.33679	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.34352

248.4

[M+Na]+

523.32546

243.0

[M-H]-

499.32896

228.0

[M+NH4]+

518.37006

251.7

[M+K]+

539.29940

245.1

[M+H-H2O]+

483.33350

248.8

[M+HCOO]-

545.33444

240.4

[M+CH3COO]-

559.35009

249.4

[M+Na-2H]-

521.31091

246.3

[M]+

500.33569

249.4

[M]-

500.33679

249.4

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