PubChemLite - Nsc695941 (C33H28N6O5)

Structural Information

Molecular Formula

SMILES

CN(CCCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O)CCCN5C(=O)C6=CC=CC7=CC(=CC(=C76)C5=O)[N+](=O)[O-]

InChI

InChI=1S/C33H28N6O5/c1-36(15-6-16-37-32(41)23-9-4-7-20-17-21(39(43)44)18-24(28(20)23)33(37)42)14-5-13-34-25-11-12-26-30-29(25)31(40)22-8-2-3-10-27(22)38(30)19-35-26/h2-4,7-12,17-19,34H,5-6,13-16H2,1H3

InChIKey

FYUVWJDOKZZZQI-UHFFFAOYSA-N

Compound name

2-[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]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione

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]+	589.21938	236.3
[M+Na]+	611.20132	240.0
[M-H]-	587.20482	242.9
[M+NH4]+	606.24592	239.7
[M+K]+	627.17526	230.1
[M+H-H2O]+	571.20936	225.4
[M+HCOO]-	633.21030	250.7
[M+CH3COO]-	647.22595	265.5
[M+Na-2H]-	609.18677	244.1
[M]+	588.21155	242.6
[M]-	588.21265	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21938

236.3

[M+Na]+

611.20132

240.0

[M-H]-

587.20482

242.9

[M+NH4]+

606.24592

239.7

[M+K]+

627.17526

230.1

[M+H-H2O]+

571.20936

225.4

[M+HCOO]-

633.21030

250.7

[M+CH3COO]-

647.22595

265.5

[M+Na-2H]-

609.18677

244.1

[M]+

588.21155

242.6

[M]-

588.21265

242.6

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

Nsc695941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe