CID 49775885

Structural Information

Molecular Formula
C31H27F2N3O2S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)F)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)F
InChI
InChI=1S/C31H27F2N3O2S/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
OLOXNVWVLWUQQF-KNIKUFGLSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.1792 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18648 231.7
[M+Na]+ 566.16842 241.6
[M-H]- 542.17192 240.4
[M+NH4]+ 561.21302 244.7
[M+K]+ 582.14236 231.3
[M+H-H2O]+ 526.17646 221.1
[M+HCOO]- 588.17740 235.5
[M+CH3COO]- 602.19305 237.6
[M+Na-2H]- 564.15387 221.6
[M]+ 543.17865 227.0
[M]- 543.17975 227.0
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.