PubChemLite - Ceanothine c (C26H38N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C3CCCN3C)C(C)C

InChI

InChI=1S/C26H38N4O4/c1-16(2)15-20-24(31)27-13-12-18-8-10-19(11-9-18)34-23(17(3)4)22(26(33)28-20)29-25(32)21-7-6-14-30(21)5/h8-13,16-17,20-23H,6-7,14-15H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)/b13-12-

InChIKey

VAPUILOXKWGXSJ-SEYXRHQNSA-N

Compound name

1-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]pyrrolidine-2-carboxamide

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]+	471.29658	224.2
[M+Na]+	493.27852	220.8
[M-H]-	469.28202	205.4
[M+NH4]+	488.32312	228.9
[M+K]+	509.25246	221.0
[M+H-H2O]+	453.28656	224.4
[M+HCOO]-	515.28750	216.2
[M+CH3COO]-	529.30315	222.0
[M+Na-2H]-	491.26397	222.8
[M]+	470.28875	222.5
[M]-	470.28985	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.29658

224.2

[M+Na]+

493.27852

220.8

[M-H]-

469.28202

205.4

[M+NH4]+

488.32312

228.9

[M+K]+

509.25246

221.0

[M+H-H2O]+

453.28656

224.4

[M+HCOO]-

515.28750

216.2

[M+CH3COO]-

529.30315

222.0

[M+Na-2H]-

491.26397

222.8

[M]+

470.28875

222.5

[M]-

470.28985

222.5

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

Ceanothine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe