PubChemLite - Sop1812 (C45H57N7O6)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCN=C2C=C3C4=C(C(=CC5=C(N(C(=O)C2=C54)CCCN6CCOCC6)O)C7=CC=C(C=C7)CN8CCCC8)C(=O)N(C3=O)CCCN9CCOCC9

InChI

InChI=1S/C45H57N7O6/c53-42-35-29-34(33-9-7-32(8-10-33)31-50-14-3-4-15-50)40-38-36(43(54)51(44(40)55)18-5-16-48-21-25-57-26-22-48)30-37(46-11-20-47-12-1-2-13-47)41(39(35)38)45(56)52(42)19-6-17-49-23-27-58-28-24-49/h7-10,29-30,53H,1-6,11-28,31H2

InChIKey

TZQVPFRBHPQZNM-UHFFFAOYSA-N

Compound name

14-hydroxy-6,13-bis(3-morpholin-4-ylpropyl)-10-(2-pyrrolidin-1-ylethylimino)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione

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]+	792.44428	276.0
[M+Na]+	814.42622	273.4
[M-H]-	790.42972	285.5
[M+NH4]+	809.47082	264.0
[M+K]+	830.40016	267.4
[M+H-H2O]+	774.43426	257.9
[M+HCOO]-	836.43520	272.2
[M+CH3COO]-	850.45085	273.2
[M+Na-2H]-	812.41167	263.1
[M]+	791.43645	273.2
[M]-	791.43755	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.44428

276.0

[M+Na]+

814.42622

273.4

[M-H]-

790.42972

285.5

[M+NH4]+

809.47082

264.0

[M+K]+

830.40016

267.4

[M+H-H2O]+

774.43426

257.9

[M+HCOO]-

836.43520

272.2

[M+CH3COO]-

850.45085

273.2

[M+Na-2H]-

812.41167

263.1

[M]+

791.43645

273.2

[M]-

791.43755

273.2

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

Sop1812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe