PubChemLite - Nsc701797 (C28H39N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OC(C)C

InChI

InChI=1S/C28H39N3O6S2/c1-22(2)37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(3)9-13-26)20-25(5)21-31(19-7-17-29)39(35,36)27-14-10-24(4)11-15-27/h8-15,22H,5-7,16-21H2,1-4H3

InChIKey

NCXLXDAIXJLAEZ-UHFFFAOYSA-N

Compound name

propan-2-yl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

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]+	578.23528	227.9
[M+Na]+	600.21722	230.1
[M-H]-	576.22072	229.7
[M+NH4]+	595.26182	224.9
[M+K]+	616.19116	225.3
[M+H-H2O]+	560.22526	222.1
[M+HCOO]-	622.22620	225.7
[M+CH3COO]-	636.24185	243.3
[M+Na-2H]-	598.20267	224.1
[M]+	577.22745	225.2
[M]-	577.22855	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23528

227.9

[M+Na]+

600.21722

230.1

[M-H]-

576.22072

229.7

[M+NH4]+

595.26182

224.9

[M+K]+

616.19116

225.3

[M+H-H2O]+

560.22526

222.1

[M+HCOO]-

622.22620

225.7

[M+CH3COO]-

636.24185

243.3

[M+Na-2H]-

598.20267

224.1

[M]+

577.22745

225.2

[M]-

577.22855

225.2

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

Nsc701797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe