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

literature stripe

Patent stripe

patents stripe