PubChemLite - Temacrazine (C36H34N10O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC2=C3C4=C(C=C2)N=NN4C5=CC=CC=C5C3=O)CCCNC6=C7C8=C(C=C6)N=NN8C9=CC=CC=C9C7=O

InChI

InChI=1S/C36H34N10O2/c47-35-23-7-1-3-9-29(23)45-33-27(39-41-45)13-11-25(31(33)35)37-15-5-17-43-19-21-44(22-20-43)18-6-16-38-26-12-14-28-34-32(26)36(48)24-8-2-4-10-30(24)46(34)42-40-28/h1-4,7-14,37-38H,5-6,15-22H2

InChIKey

BESDYXOPYOAWRZ-UHFFFAOYSA-N

Compound name

10-[3-[4-[3-[(8-oxo-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

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]+	639.29388	235.4
[M+Na]+	661.27582	242.9
[M-H]-	637.27932	240.2
[M+NH4]+	656.32042	234.0
[M+K]+	677.24976	231.8
[M+H-H2O]+	621.28386	219.1
[M+HCOO]-	683.28480	243.0
[M+CH3COO]-	697.30045	238.1
[M+Na-2H]-	659.26127	240.0
[M]+	638.28605	241.7
[M]-	638.28715	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.29388

235.4

[M+Na]+

661.27582

242.9

[M-H]-

637.27932

240.2

[M+NH4]+

656.32042

234.0

[M+K]+

677.24976

231.8

[M+H-H2O]+

621.28386

219.1

[M+HCOO]-

683.28480

243.0

[M+CH3COO]-

697.30045

238.1

[M+Na-2H]-

659.26127

240.0

[M]+

638.28605

241.7

[M]-

638.28715

241.7

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

Temacrazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe