PubChemLite - Wmc-42 (C34H30N8O2)

Structural Information

Molecular Formula

SMILES

CN(CCCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O)CCCNC5=C6C7=C(C=C5)N=NN7C8=CC=CC=C8C6=O

InChI

InChI=1S/C34H30N8O2/c1-40(18-6-16-35-23-12-14-25-31-29(23)33(43)21-8-2-4-10-27(21)41(31)20-37-25)19-7-17-36-24-13-15-26-32-30(24)34(44)22-9-3-5-11-28(22)42(32)39-38-26/h2-5,8-15,20,35-36H,6-7,16-19H2,1H3

InChIKey

FGWARXSCGJFBCM-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]-1,14,15-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]+	583.25643	229.0
[M+Na]+	605.23837	237.9
[M-H]-	581.24187	236.4
[M+NH4]+	600.28297	234.4
[M+K]+	621.21231	229.5
[M+H-H2O]+	565.24641	215.0
[M+HCOO]-	627.24735	245.7
[M+CH3COO]-	641.26300	235.0
[M+Na-2H]-	603.22382	236.8
[M]+	582.24860	240.6
[M]-	582.24970	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.25643

229.0

[M+Na]+

605.23837

237.9

[M-H]-

581.24187

236.4

[M+NH4]+

600.28297

234.4

[M+K]+

621.21231

229.5

[M+H-H2O]+

565.24641

215.0

[M+HCOO]-

627.24735

245.7

[M+CH3COO]-

641.26300

235.0

[M+Na-2H]-

603.22382

236.8

[M]+

582.24860

240.6

[M]-

582.24970

240.6

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

Wmc-42

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe