CID 3076784

132418-47-4

Structural Information

Molecular Formula
C31H25ClN6O2S
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC2)C7=CC=CC=C7Cl
InChI
InChI=1S/C31H25ClN6O2S/c1-19-35-36-27-17-33-29(23-9-5-6-10-25(23)32)28-24-15-16-37(18-26(24)41-30(28)38(19)27)31(39)34-20-11-13-22(14-12-20)40-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,34,39)
InChIKey
MBBQVJNZKVPIPA-UHFFFAOYSA-N
Compound name
9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

580.14484 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15212 238.9
[M+Na]+ 603.13406 254.4
[M+NH4]+ 598.17866 245.3
[M+K]+ 619.10800 246.8
[M-H]- 579.13756 246.1
[M+Na-2H]- 601.11951 246.1
[M]+ 580.14429 244.0
[M]- 580.14539 244.0
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

patents stripe