CID 3076788

132418-51-0

Structural Information

Molecular Formula
C33H37ClN6S2
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C33H37ClN6S2/c1-19-37-38-27-17-35-29(21-10-8-9-11-24(21)34)28-22-14-15-39(18-26(22)42-30(28)40(19)27)31(41)36-25-13-12-20(32(2,3)4)16-23(25)33(5,6)7/h8-13,16H,14-15,17-18H2,1-7H3,(H,36,41)
InChIKey
MTSLJHGZRSKCIR-UHFFFAOYSA-N
Compound name
9-(2-chlorophenyl)-N-(2,4-ditert-butylphenyl)-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

616.22095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.22823 255.4
[M+Na]+ 639.21017 267.8
[M+NH4]+ 634.25477 261.4
[M+K]+ 655.18411 259.6
[M-H]- 615.21367 260.0
[M+Na-2H]- 637.19562 259.1
[M]+ 616.22040 260.0
[M]- 616.22150 260.0
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.