CID 3794337

618432-44-3

Structural Information

Molecular Formula
C27H27ClN4O2S2
SMILES
CCN(CC)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/C27H27ClN4O2S2/c1-3-31(4-2)19-14-10-18(11-15-19)29-23(33)16-35-27-30-25-24(21-6-5-7-22(21)36-25)26(34)32(27)20-12-8-17(28)9-13-20/h8-15H,3-7,16H2,1-2H3,(H,29,33)
InChIKey
ISRYLBCQEIRPKE-UHFFFAOYSA-N
Compound name
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]-N-[4-(diethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.1264 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.13368 226.6
[M+Na]+ 561.11562 236.1
[M-H]- 537.11912 237.4
[M+NH4]+ 556.16022 237.3
[M+K]+ 577.08956 228.4
[M+H-H2O]+ 521.12366 219.7
[M+HCOO]- 583.12460 234.3
[M+CH3COO]- 597.14025 234.7
[M+Na-2H]- 559.10107 224.0
[M]+ 538.12585 237.2
[M]- 538.12695 237.2
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.