CID 396244

Nsc701796

Structural Information

Molecular Formula
C30H39N3O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=C(O4)C
InChI
InChI=1S/C30H39N3O5S2/c1-24-7-13-29(14-8-24)39(34,35)32-19-5-17-31(23-28-12-11-27(4)38-28)18-6-20-33(22-26(3)21-32)40(36,37)30-15-9-25(2)10-16-30/h7-16H,3,5-6,17-23H2,1-2,4H3
InChIKey
OXRMVHMTVPEDLQ-UHFFFAOYSA-N
Compound name
9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

585.2331 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.24038 232.5
[M+Na]+ 608.22232 237.6
[M-H]- 584.22582 239.2
[M+NH4]+ 603.26692 230.3
[M+K]+ 624.19626 232.6
[M+H-H2O]+ 568.23036 227.3
[M+HCOO]- 630.23130 233.3
[M+CH3COO]- 644.24695 244.8
[M+Na-2H]- 606.20777 227.7
[M]+ 585.23255 230.4
[M]- 585.23365 230.4
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.