CID 367743

Chembl491572

Structural Information

Molecular Formula
C24H27N3O3S
SMILES
CC1=C(SC(=N1)NC2=CC=CC=C2)C(=O)CC(=O)C(=O)NC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C24H27N3O3S/c1-13-22(31-24(25-13)26-18-5-3-2-4-6-18)19(28)12-20(29)23(30)27-21-16-8-14-7-15(10-16)11-17(21)9-14/h2-6,14-17,21H,7-12H2,1H3,(H,25,26)(H,27,30)
InChIKey
ZDAJXHFVEMWLQC-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-4-(2-anilino-4-methyl-1,3-thiazol-5-yl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.1773 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18458 192.1
[M+Na]+ 460.16652 190.2
[M-H]- 436.17002 190.6
[M+NH4]+ 455.21112 206.1
[M+K]+ 476.14046 187.3
[M+H-H2O]+ 420.17456 185.3
[M+HCOO]- 482.17550 193.1
[M+CH3COO]- 496.19115 196.4
[M+Na-2H]- 458.15197 196.2
[M]+ 437.17675 195.1
[M]- 437.17785 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.