PubChemLite - Nsc695942 (C36H33N7O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC2=C3C4=C(C=C2)N=CN4C5=CC=CC=C5C3=O)CCCN6C(=O)C7=CC=CC8=CC(=CC(=C87)C6=O)[N+](=O)[O-]

InChI

InChI=1S/C36H33N7O5/c44-34-25-7-1-2-9-30(25)42-22-38-29-11-10-28(32(34)33(29)42)37-12-4-13-39-16-18-40(19-17-39)14-5-15-41-35(45)26-8-3-6-23-20-24(43(47)48)21-27(31(23)26)36(41)46/h1-3,6-11,20-22,37H,4-5,12-19H2

InChIKey

QWYVHPGUXNHJPF-UHFFFAOYSA-N

Compound name

5-nitro-2-[3-[4-[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]piperazin-1-yl]propyl]benzo[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]+	644.26161	247.4
[M+Na]+	666.24355	248.9
[M-H]-	642.24705	252.2
[M+NH4]+	661.28815	244.8
[M+K]+	682.21749	236.7
[M+H-H2O]+	626.25159	233.6
[M+HCOO]-	688.25253	253.4
[M+CH3COO]-	702.26818	269.5
[M+Na-2H]-	664.22900	252.3
[M]+	643.25378	248.1
[M]-	643.25488	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.26161

247.4

[M+Na]+

666.24355

248.9

[M-H]-

642.24705

252.2

[M+NH4]+

661.28815

244.8

[M+K]+

682.21749

236.7

[M+H-H2O]+

626.25159

233.6

[M+HCOO]-

688.25253

253.4

[M+CH3COO]-

702.26818

269.5

[M+Na-2H]-

664.22900

252.3

[M]+

643.25378

248.1

[M]-

643.25488

248.1

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

Nsc695942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe