CID 3011742

Schembl13925203

Structural Information

Molecular Formula
C39H55N3O6S2
SMILES
CCCCOCC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)COCCCC)CC4=CC=CC=C4
InChI
InChI=1S/C39H55N3O6S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3
InChIKey
VDHZWMRLZDJLTN-UHFFFAOYSA-N
Compound name
9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

725.3532 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.36048 264.5
[M+Na]+ 748.34242 263.0
[M-H]- 724.34592 266.9
[M+NH4]+ 743.38702 254.7
[M+K]+ 764.31636 255.9
[M+H-H2O]+ 708.35046 254.9
[M+HCOO]- 770.35140 261.9
[M+CH3COO]- 784.36705 269.4
[M+Na-2H]- 746.32787 260.2
[M]+ 725.35265 263.5
[M]- 725.35375 263.5
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.