CID 466373

Chembl272624

Structural Information

Molecular Formula
C28H41N3O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC(C)C
InChI
InChI=1S/C28H41N3O4S2/c1-23(2)20-29-16-6-18-30(36(32,33)27-12-8-24(3)9-13-27)21-26(5)22-31(19-7-17-29)37(34,35)28-14-10-25(4)11-15-28/h8-15,23H,5-7,16-22H2,1-4H3
InChIKey
LKXKCLFXNLLAQQ-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

547.25385 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.26113 224.3
[M+Na]+ 570.24307 227.4
[M-H]- 546.24657 226.0
[M+NH4]+ 565.28767 222.8
[M+K]+ 586.21701 220.9
[M+H-H2O]+ 530.25111 218.1
[M+HCOO]- 592.25205 222.5
[M+CH3COO]- 606.26770 240.1
[M+Na-2H]- 568.22852 219.8
[M]+ 547.25330 220.2
[M]- 547.25440 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.