CID 396232

Nsc701789

Structural Information

Molecular Formula
C28H41N3O4S2
SMILES
CCCCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C28H41N3O4S2/c1-5-6-17-29-18-7-20-30(36(32,33)27-13-9-24(2)10-14-27)22-26(4)23-31(21-8-19-29)37(34,35)28-15-11-25(3)12-16-28/h9-16H,4-8,17-23H2,1-3H3
InChIKey
CRAHYAIPXVQYAV-UHFFFAOYSA-N
Compound name
9-butyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.25385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.26113 226.2
[M+Na]+ 570.24307 229.7
[M-H]- 546.24657 227.8
[M+NH4]+ 565.28767 224.9
[M+K]+ 586.21701 222.6
[M+H-H2O]+ 530.25111 219.6
[M+HCOO]- 592.25205 225.4
[M+CH3COO]- 606.26770 239.3
[M+Na-2H]- 568.22852 222.3
[M]+ 547.25330 222.5
[M]- 547.25440 222.5
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.