CID 396234

Nsc701790

Structural Information

Molecular Formula
C27H39N3O4S2
SMILES
CCCN1CCCN(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/C27H39N3O4S2/c1-5-16-28-17-6-19-29(35(31,32)26-12-8-23(2)9-13-26)21-25(4)22-30(20-7-18-28)36(33,34)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3
InChIKey
JHWSKRMZCXWDOG-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-propyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

533.2382 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.24548 222.6
[M+Na]+ 556.22742 226.6
[M-H]- 532.23092 224.4
[M+NH4]+ 551.27202 221.8
[M+K]+ 572.20136 219.6
[M+H-H2O]+ 516.23546 216.2
[M+HCOO]- 578.23640 222.1
[M+CH3COO]- 592.25205 236.5
[M+Na-2H]- 554.21287 219.0
[M]+ 533.23765 218.6
[M]- 533.23875 218.6
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.