CID 49775886

Structural Information

Molecular Formula
C31H27Br2N3O2S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)Br)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)Br
InChI
InChI=1S/C31H27Br2N3O2S/c1-35-15-21(14-19-6-10-22(32)11-7-19)28(37)30(17-35)27(20-8-12-23(33)13-9-20)26-16-39-18-36(26)31(30)24-4-2-3-5-25(24)34-29(31)38/h2-14,26-27H,15-18H2,1H3,(H,34,38)/b21-14+/t26-,27-,30-,31-/m0/s1
InChIKey
KIIXUFYIRQLZCG-KNIKUFGLSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.01904 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.02632 218.3
[M+Na]+ 686.00826 228.3
[M-H]- 662.01176 230.8
[M+NH4]+ 681.05286 232.3
[M+K]+ 701.98220 214.7
[M+H-H2O]+ 646.01630 228.1
[M+HCOO]- 708.01724 221.6
[M+CH3COO]- 722.03289 226.9
[M+Na-2H]- 683.99371 213.9
[M]+ 663.01849 249.5
[M]- 663.01959 249.5
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.