CID 6320085

Cyclohexanecarboxamide, n-[2-[[4-[2-(acetylamino)-4-thiazolyl]phenyl]amino]-2-oxoethyl]-n-[(1r)-1-phenylethyl]-

Structural Information

Molecular Formula
C28H32N4O3S
SMILES
C[C@H](C1=CC=CC=C1)N(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C)C(=O)C4CCCCC4
InChI
InChI=1S/C28H32N4O3S/c1-19(21-9-5-3-6-10-21)32(27(35)23-11-7-4-8-12-23)17-26(34)30-24-15-13-22(14-16-24)25-18-36-28(31-25)29-20(2)33/h3,5-6,9-10,13-16,18-19,23H,4,7-8,11-12,17H2,1-2H3,(H,30,34)(H,29,31,33)/t19-/m1/s1
InChIKey
YZABJZPVCKWZBE-LJQANCHMSA-N
Compound name
N-[2-[4-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2195 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.22678 220.2
[M+Na]+ 527.20872 218.6
[M-H]- 503.21222 230.8
[M+NH4]+ 522.25332 225.6
[M+K]+ 543.18266 214.9
[M+H-H2O]+ 487.21676 209.2
[M+HCOO]- 549.21770 233.3
[M+CH3COO]- 563.23335 248.3
[M+Na-2H]- 525.19417 215.3
[M]+ 504.21895 218.0
[M]- 504.22005 218.0
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

No patent data available for this compound.