CID 5273395

2-thiophenecarboxylic acid, 3-[[2-(trans-4-methylcyclohexyl)-1,2-dioxoethyl](1-methylethyl)amino]-5-phenyl-

Structural Information

Molecular Formula
C23H27NO4S
SMILES
CC1CCC(CC1)C(=O)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI
InChI=1S/C23H27NO4S/c1-14(2)24(22(26)20(25)17-11-9-15(3)10-12-17)18-13-19(29-21(18)23(27)28)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,27,28)
InChIKey
BILXQVZSMSMXBC-UHFFFAOYSA-N
Compound name
3-[[2-(4-methylcyclohexyl)-2-oxoacetyl]-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.16608 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17336 199.9
[M+Na]+ 436.15530 201.4
[M-H]- 412.15880 208.5
[M+NH4]+ 431.19990 211.3
[M+K]+ 452.12924 198.7
[M+H-H2O]+ 396.16334 192.2
[M+HCOO]- 458.16428 211.3
[M+CH3COO]- 472.17993 227.4
[M+Na-2H]- 434.14075 191.8
[M]+ 413.16553 199.7
[M]- 413.16663 199.7
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.