CID 3787368

585557-26-2

Structural Information

Molecular Formula
C27H26ClN3O2S2
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H26ClN3O2S2/c1-3-16(2)17-7-11-19(12-8-17)29-23(32)15-34-27-30-25-24(21-5-4-6-22(21)35-25)26(33)31(27)20-13-9-18(28)10-14-20/h7-14,16H,3-6,15H2,1-2H3,(H,29,32)
InChIKey
IBRJPWLDVFLDJL-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1155 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.12278 223.5
[M+Na]+ 546.10472 233.6
[M-H]- 522.10822 233.3
[M+NH4]+ 541.14932 234.7
[M+K]+ 562.07866 225.3
[M+H-H2O]+ 506.11276 217.4
[M+HCOO]- 568.11370 229.0
[M+CH3COO]- 582.12935 231.6
[M+Na-2H]- 544.09017 219.4
[M]+ 523.11495 233.1
[M]- 523.11605 233.1
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.