CID 396222

Nsc701783

Structural Information

Molecular Formula
C30H40N4O4S2
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=CN4C
InChI
InChI=1S/C30H40N4O4S2/c1-25-9-13-29(14-10-25)39(35,36)33-20-6-18-32(24-28-8-5-17-31(28)4)19-7-21-34(23-27(3)22-33)40(37,38)30-15-11-26(2)12-16-30/h5,8-17H,3,6-7,18-24H2,1-2,4H3
InChIKey
OVUFULUDMOQFCN-UHFFFAOYSA-N
Compound name
3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-[(1-methylpyrrol-2-yl)methyl]-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.2491 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.25638 233.6
[M+Na]+ 607.23832 238.6
[M-H]- 583.24182 238.4
[M+NH4]+ 602.28292 231.4
[M+K]+ 623.21226 231.6
[M+H-H2O]+ 567.24636 227.5
[M+HCOO]- 629.24730 233.5
[M+CH3COO]- 643.26295 244.7
[M+Na-2H]- 605.22377 227.9
[M]+ 584.24855 230.1
[M]- 584.24965 230.1
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.