Ec 414-030-0 (C36H44N4O8S4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3

InChIKey

SKTWVKMQYXXWNY-UHFFFAOYSA-N

Compound name

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

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]+	789.211476	263.3
[M+Na]+	811.193418	264.6
[M-H]-	787.196924	265.9
[M+NH4]+	806.238023	250.7
[M+K]+	827.167358	256.5
[M+H-H2O]+	771.201460	257.2
[M+HCOO]-	833.202401	252.3
[M+CH3COO]-	847.218051	270.7
[M+Na-2H]-	809.178866	270.1
[M]+	788.20365142	257.3
[M]-	788.20474858	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.211476

263.3

[M+Na]+

811.193418

264.6

[M-H]-

787.196924

265.9

[M+NH4]+

806.238023

250.7

[M+K]+

827.167358

256.5

[M+H-H2O]+

771.201460

257.2

[M+HCOO]-

833.202401

252.3

[M+CH3COO]-

847.218051

270.7

[M+Na-2H]-

809.178866

270.1

[M]+

788.20365142

257.3

[M]-

788.20474858

257.3

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

Ec 414-030-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe