Jmrkybnephedqf-uhfffaoysa-n (C44H52N6O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=C(N3)O)C(=NC4=O)C5=CC=C(C=C5)C6=CC=C(C=C6)S(=O)(=O)NCCCN(CC)CC

InChI

InChI=1S/C44H52N6O6S2/c1-5-49(6-2)29-9-27-45-57(53,54)37-23-19-33(20-24-37)31-11-15-35(16-12-31)41-39-40(44(52)47-41)42(48-43(39)51)36-17-13-32(14-18-36)34-21-25-38(26-22-34)58(55,56)46-28-10-30-50(7-3)8-4/h11-26,45-47,52H,5-10,27-30H2,1-4H3

InChIKey

PCSVSPRHUBEYCB-UHFFFAOYSA-N

Compound name

N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide

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]+	825.346276	284.6
[M+Na]+	847.328218	283.5
[M-H]-	823.331724	296.6
[M+NH4]+	842.372823	278.6
[M+K]+	863.302158	278.8
[M+H-H2O]+	807.336260	274.9
[M+HCOO]-	869.337201	292.0
[M+CH3COO]-	883.352851	304.7
[M+Na-2H]-	845.313666	285.9
[M]+	824.33845142	293.0
[M]-	824.33954858	293.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.346276

284.6

[M+Na]+

847.328218

283.5

[M-H]-

823.331724

296.6

[M+NH4]+

842.372823

278.6

[M+K]+

863.302158

278.8

[M+H-H2O]+

807.336260

274.9

[M+HCOO]-

869.337201

292.0

[M+CH3COO]-

883.352851

304.7

[M+Na-2H]-

845.313666

285.9

[M]+

824.33845142

293.0

[M]-

824.33954858

293.0

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

Jmrkybnephedqf-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe