CID 3012872

Chembl269825

Structural Information

Molecular Formula
C31H41N3O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(C2)CO)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C31H41N3O5S2/c1-26-10-14-30(15-11-26)40(36,37)33-20-6-18-32(22-28-8-4-3-5-9-28)19-7-21-34(24-29(23-33)25-35)41(38,39)31-16-12-27(2)13-17-31/h3-5,8-17,29,35H,6-7,18-25H2,1-2H3
InChIKey
OQEMLTJWSNFEAI-UHFFFAOYSA-N
Compound name
[9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

599.2488 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.25608 234.5
[M+Na]+ 622.23802 236.7
[M-H]- 598.24152 237.5
[M+NH4]+ 617.28262 229.7
[M+K]+ 638.21196 229.8
[M+H-H2O]+ 582.24606 227.0
[M+HCOO]- 644.24700 232.8
[M+CH3COO]- 658.26265 244.8
[M+Na-2H]- 620.22347 232.4
[M]+ 599.24825 229.3
[M]- 599.24935 229.3
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.