CID 4191489

1,1'-hexamethylenebis(3-(p-toluenesulfonamido)urea)

Structural Information

Molecular Formula
C22H30N4O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C22H30N4O6S2/c1-17-7-11-19(12-8-17)33(29,30)25-21(27)23-15-5-3-4-6-16-24-22(28)26-34(31,32)20-13-9-18(2)10-14-20/h7-14H,3-6,15-16H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKey
NPPPLMSXWLQNLW-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-[6-[(4-methylphenyl)sulfonylcarbamoylamino]hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.16068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16796 216.8
[M+Na]+ 533.14990 217.5
[M-H]- 509.15340 220.6
[M+NH4]+ 528.19450 221.3
[M+K]+ 549.12384 211.6
[M+H-H2O]+ 493.15794 206.7
[M+HCOO]- 555.15888 228.1
[M+CH3COO]- 569.17453 244.3
[M+Na-2H]- 531.13535 220.5
[M]+ 510.16013 220.1
[M]- 510.16123 220.1
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.