CID 49775888

Structural Information

Molecular Formula
C31H27Cl2N3O2S
SMILES
CN1C/C(=C\C2=CC=CC=C2Cl)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7Cl
InChI
InChI=1S/C31H27Cl2N3O2S/c1-35-15-20(14-19-8-2-5-11-23(19)32)28(37)30(17-35)27(21-9-3-6-12-24(21)33)26-16-39-18-36(26)31(30)22-10-4-7-13-25(22)34-29(31)38/h2-14,26-27H,15-18H2,1H3,(H,34,38)/b20-14+/t26-,27-,30-,31-/m0/s1
InChIKey
SIZVEPLUDQCZMH-KUDNEKJLSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.1201 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.12738 240.7
[M+Na]+ 598.10932 251.2
[M-H]- 574.11282 250.9
[M+NH4]+ 593.15392 253.7
[M+K]+ 614.08326 241.0
[M+H-H2O]+ 558.11736 231.6
[M+HCOO]- 620.11830 237.2
[M+CH3COO]- 634.13395 246.3
[M+Na-2H]- 596.09477 230.4
[M]+ 575.11955 240.9
[M]- 575.12065 240.9
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.