PubChemLite - Nsc701793 (C27H39N3O4S2)

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(C)C

InChI

InChI=1S/C27H39N3O4S2/c1-22(2)28-16-6-18-29(35(31,32)26-12-8-23(3)9-13-26)20-25(5)21-30(19-7-17-28)36(33,34)27-14-10-24(4)11-15-27/h8-15,22H,5-7,16-21H2,1-4H3

InChIKey

KLJDXKRCLSNKCG-UHFFFAOYSA-N

Compound name

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

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]+	534.24548	220.6
[M+Na]+	556.22742	224.2
[M-H]-	532.23092	222.5
[M+NH4]+	551.27202	219.8
[M+K]+	572.20136	217.9
[M+H-H2O]+	516.23546	214.6
[M+HCOO]-	578.23640	219.2
[M+CH3COO]-	592.25205	237.3
[M+Na-2H]-	554.21287	216.5
[M]+	533.23765	216.3
[M]-	533.23875	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.24548

220.6

[M+Na]+

556.22742

224.2

[M-H]-

532.23092

222.5

[M+NH4]+

551.27202

219.8

[M+K]+

572.20136

217.9

[M+H-H2O]+

516.23546

214.6

[M+HCOO]-

578.23640

219.2

[M+CH3COO]-

592.25205

237.3

[M+Na-2H]-

554.21287

216.5

[M]+

533.23765

216.3

[M]-

533.23875

216.3

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

Nsc701793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe