PubChemLite - Nsc340854 (C26H38N4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(=O)C2C3C=CC(C2C1=O)C4C3C5C4C(=O)N(C5=O)CCN(CC)CC

InChI

InChI=1S/C26H38N4O4/c1-5-27(6-2)11-13-29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-12-28(7-3)8-4/h9-10,15-22H,5-8,11-14H2,1-4H3

InChIKey

KFKOGDJODFPWHZ-UHFFFAOYSA-N

Compound name

5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

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	224.5
[M+Na]+	493.27852	223.8
[M-H]-	469.28202	225.6
[M+NH4]+	488.32312	233.0
[M+K]+	509.25246	224.2
[M+H-H2O]+	453.28656	212.1
[M+HCOO]-	515.28750	230.2
[M+CH3COO]-	529.30315	259.7
[M+Na-2H]-	491.26397	218.2
[M]+	470.28875	239.3
[M]-	470.28985	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.29658

224.5

[M+Na]+

493.27852

223.8

[M-H]-

469.28202

225.6

[M+NH4]+

488.32312

233.0

[M+K]+

509.25246

224.2

[M+H-H2O]+

453.28656

212.1

[M+HCOO]-

515.28750

230.2

[M+CH3COO]-

529.30315

259.7

[M+Na-2H]-

491.26397

218.2

[M]+

470.28875

239.3

[M]-

470.28985

239.3

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

Nsc340854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe