CID 64302

34723-70-1

Structural Information

Molecular Formula
C30H34BrN3O5S
SMILES
CC1(C2=C(C=C(C=C2)Br)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC45CC6CC(C4)CC(C6)C5)C
InChI
InChI=1S/C30H34BrN3O5S/c1-29(2)25-8-5-22(31)14-24(25)26(35)34(27(29)36)10-9-18-3-6-23(7-4-18)40(38,39)33-28(37)32-30-15-19-11-20(16-30)13-21(12-19)17-30/h3-8,14,19-21H,9-13,15-17H2,1-2H3,(H2,32,33,37)
InChIKey
LNWLKNMIDTXKSK-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-[4-[2-(7-bromo-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.14026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14754 222.0
[M+Na]+ 650.12948 220.9
[M+NH4]+ 645.17408 227.6
[M+K]+ 666.10342 215.5
[M-H]- 626.13298 220.5
[M+Na-2H]- 648.11493 219.1
[M]+ 627.13971 220.8
[M]- 627.14081 220.8
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.