CID 3076786

132418-49-6

Structural Information

Molecular Formula
C28H27ClN6S2
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NCC(C)C5=CC=CC=C5)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C28H27ClN6S2/c1-17(19-8-4-3-5-9-19)14-31-28(36)34-13-12-21-23(16-34)37-27-25(21)26(20-10-6-7-11-22(20)29)30-15-24-33-32-18(2)35(24)27/h3-11,17H,12-16H2,1-2H3,(H,31,36)
InChIKey
GBKCTOHXZYJZJL-UHFFFAOYSA-N
Compound name
9-(2-chlorophenyl)-3-methyl-N-(2-phenylpropyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

546.1427 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14998 224.8
[M+Na]+ 569.13192 238.2
[M+NH4]+ 564.17652 232.0
[M+K]+ 585.10586 229.7
[M-H]- 545.13542 230.3
[M+Na-2H]- 567.11737 230.1
[M]+ 546.14215 229.6
[M]- 546.14325 229.6
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

patents stripe