PubChemLite - Wmc 26 (C35H31N7O2)

Structural Information

Molecular Formula

SMILES

CN(CCCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O)CCCNC5=C6C7=C(C=C5)N=CN7C8=CC=CC=C8C6=O

InChI

InChI=1S/C35H31N7O2/c1-40(18-6-16-36-24-12-14-26-32-30(24)34(43)22-8-2-4-10-28(22)41(32)20-38-26)19-7-17-37-25-13-15-27-33-31(25)35(44)23-9-3-5-11-29(23)42(33)21-39-27/h2-5,8-15,20-21,36-37H,6-7,16-19H2,1H3

InChIKey

WAZBTRIRFDKNMU-UHFFFAOYSA-N

Compound name

10-[3-[methyl-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]amino]propylamino]-1,14-diazatetracyclo[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]+	582.26118	230.2
[M+Na]+	604.24312	238.8
[M-H]-	580.24662	238.5
[M+NH4]+	599.28772	237.0
[M+K]+	620.21706	230.5
[M+H-H2O]+	564.25116	216.4
[M+HCOO]-	626.25210	247.8
[M+CH3COO]-	640.26775	236.6
[M+Na-2H]-	602.22857	237.4
[M]+	581.25335	241.7
[M]-	581.25445	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.26118

230.2

[M+Na]+

604.24312

238.8

[M-H]-

580.24662

238.5

[M+NH4]+

599.28772

237.0

[M+K]+

620.21706

230.5

[M+H-H2O]+

564.25116

216.4

[M+HCOO]-

626.25210

247.8

[M+CH3COO]-

640.26775

236.6

[M+Na-2H]-

602.22857

237.4

[M]+

581.25335

241.7

[M]-

581.25445

241.7

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

Wmc 26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe