PubChemLite - 30311-49-0 (C29H29N9O5S3)

Structural Information

Molecular Formula

SMILES

C1CN1C(C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5)(N6CC6)N7CC7

InChI

InChI=1S/C29H29N9O5S3/c39-27(29(36-14-15-36,37-16-17-37)38-18-19-38)31-21-5-9-25(10-6-21)45(40,41)34-24-3-1-22(2-4-24)32-33-23-7-11-26(12-8-23)46(42,43)35-28-30-13-20-44-28/h1-13,20,34H,14-19H2,(H,30,35)(H,31,39)

InChIKey

HGDCEIFGXOXKLX-UHFFFAOYSA-N

Compound name

2,2,2-tris(aziridin-1-yl)-N-[4-[[4-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]sulfamoyl]phenyl]acetamide

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]+	680.15268	222.3
[M+Na]+	702.13462	220.7
[M-H]-	678.13812	229.8
[M+NH4]+	697.17922	208.9
[M+K]+	718.10856	215.8
[M+H-H2O]+	662.14266	220.7
[M+HCOO]-	724.14360	227.8
[M+CH3COO]-	738.15925	220.8
[M+Na-2H]-	700.12007	225.6
[M]+	679.14485	225.1
[M]-	679.14595	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.15268

222.3

[M+Na]+

702.13462

220.7

[M-H]-

678.13812

229.8

[M+NH4]+

697.17922

208.9

[M+K]+

718.10856

215.8

[M+H-H2O]+

662.14266

220.7

[M+HCOO]-

724.14360

227.8

[M+CH3COO]-

738.15925

220.8

[M+Na-2H]-

700.12007

225.6

[M]+

679.14485

225.1

[M]-

679.14595

225.1

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

30311-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe