PubChemLite - Bisnafide dimesylate (C32H28N6O8)

Structural Information

Molecular Formula

SMILES

C[C@H](CNCCNC[C@@H](C)N1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-])N4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-]

InChI

InChI=1S/C32H28N6O8/c1-17(35-29(39)23-7-3-5-19-11-21(37(43)44)13-25(27(19)23)31(35)41)15-33-9-10-34-16-18(2)36-30(40)24-8-4-6-20-12-22(38(45)46)14-26(28(20)24)32(36)42/h3-8,11-14,17-18,33-34H,9-10,15-16H2,1-2H3/t17-,18-/m1/s1

InChIKey

PXBZKHOQHTVCSQ-QZTJIDSGSA-N

Compound name

5-nitro-2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]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]+	625.20412	240.2
[M+Na]+	647.18606	252.6
[M+NH4]+	642.23066	243.1
[M+K]+	663.16000	250.8
[M-H]-	623.18956	245.6
[M+Na-2H]-	645.17151	240.3
[M]+	624.19629	242.9
[M]-	624.19739	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.20412

240.2

[M+Na]+

647.18606

252.6

[M+NH4]+

642.23066

243.1

[M+K]+

663.16000

250.8

[M-H]-

623.18956

245.6

[M+Na-2H]-

645.17151

240.3

[M]+

624.19629

242.9

[M]-

624.19739

242.9

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

Bisnafide dimesylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe