CID 3076777

132418-40-7

Structural Information

Molecular Formula
C29H29ClN6S2
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)C(C)(C)C)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C29H29ClN6S2/c1-17-33-34-24-15-31-26(20-7-5-6-8-22(20)30)25-21-13-14-35(16-23(21)38-27(25)36(17)24)28(37)32-19-11-9-18(10-12-19)29(2,3)4/h5-12H,13-16H2,1-4H3,(H,32,37)
InChIKey
XXDQIJJAXJFFEZ-UHFFFAOYSA-N
Compound name
N-(4-tert-butylphenyl)-9-(2-chlorophenyl)-3-methyl-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

0
Patents

560.1584 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.16568 237.9
[M+Na]+ 583.14762 249.2
[M-H]- 559.15112 246.0
[M+NH4]+ 578.19222 244.9
[M+K]+ 599.12156 243.9
[M+H-H2O]+ 543.15566 229.0
[M+HCOO]- 605.15660 237.3
[M+CH3COO]- 619.17225 243.6
[M+Na-2H]- 581.13307 234.3
[M]+ 560.15785 241.6
[M]- 560.15895 241.6
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

No patent data available for this compound.