PubChemLite - Kkd027 (C29H43N3O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)OC)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C29H43N3O6S2/c1-24(2)16-21-30-17-6-19-31(39(33,34)28-12-8-26(37-4)9-13-28)22-25(3)23-32(20-7-18-30)40(35,36)29-14-10-27(38-5)11-15-29/h8-15,24H,3,6-7,16-23H2,1-2,4-5H3

InChIKey

LWHKNFLCOZJDLS-UHFFFAOYSA-N

Compound name

1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-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]+	594.26662	233.2
[M+Na]+	616.24856	234.9
[M-H]-	592.25206	234.6
[M+NH4]+	611.29316	229.5
[M+K]+	632.22250	229.8
[M+H-H2O]+	576.25660	226.6
[M+HCOO]-	638.25754	231.5
[M+CH3COO]-	652.27319	247.0
[M+Na-2H]-	614.23401	229.6
[M]+	593.25879	232.0
[M]-	593.25989	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.26662

233.2

[M+Na]+

616.24856

234.9

[M-H]-

592.25206

234.6

[M+NH4]+

611.29316

229.5

[M+K]+

632.22250

229.8

[M+H-H2O]+

576.25660

226.6

[M+HCOO]-

638.25754

231.5

[M+CH3COO]-

652.27319

247.0

[M+Na-2H]-

614.23401

229.6

[M]+

593.25879

232.0

[M]-

593.25989

232.0

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

Kkd027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe