CID 396217

Nsc701780

Structural Information

Molecular Formula
C29H38N4O4S2
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=CN4
InChI
InChI=1S/C29H38N4O4S2/c1-24-8-12-28(13-9-24)38(34,35)32-19-5-17-31(23-27-7-4-16-30-27)18-6-20-33(22-26(3)21-32)39(36,37)29-14-10-25(2)11-15-29/h4,7-16,30H,3,5-6,17-23H2,1-2H3
InChIKey
LKYNYIKKAITLEG-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(1H-pyrrol-2-ylmethyl)-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

570.23346 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.24074 229.0
[M+Na]+ 593.22268 233.3
[M-H]- 569.22618 232.3
[M+NH4]+ 588.26728 226.5
[M+K]+ 609.19662 225.8
[M+H-H2O]+ 553.23072 223.3
[M+HCOO]- 615.23166 227.9
[M+CH3COO]- 629.24731 238.8
[M+Na-2H]- 591.20813 224.2
[M]+ 570.23291 223.2
[M]- 570.23401 223.2
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.