CID 5272522

(s)-n-(4-(2-aminothiazol-4-yl)phenyl)-3-(methylamino)-4-phenylbutanamide

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CN[C@@H](CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C20H22N4OS/c1-22-17(11-14-5-3-2-4-6-14)12-19(25)23-16-9-7-15(8-10-16)18-13-26-20(21)24-18/h2-10,13,17,22H,11-12H2,1H3,(H2,21,24)(H,23,25)/t17-/m0/s1
InChIKey
QOCDNARKFPVRSL-KRWDZBQOSA-N
Compound name
(3S)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15143 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 185.2
[M+Na]+ 389.14065 189.8
[M-H]- 365.14415 193.1
[M+NH4]+ 384.18525 197.0
[M+K]+ 405.11459 183.7
[M+H-H2O]+ 349.14869 175.7
[M+HCOO]- 411.14963 204.3
[M+CH3COO]- 425.16528 220.9
[M+Na-2H]- 387.12610 185.2
[M]+ 366.15088 184.8
[M]- 366.15198 184.8
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.