CID 134347893

Atuzaginstat

Structural Information

Molecular Formula
C19H25F3N2O3
SMILES
C1CCC(C1)C(=O)N[C@@H](CCCCN)C(=O)COC2=C(C=CC(=C2F)F)F
InChI
InChI=1S/C19H25F3N2O3/c20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12/h8-9,12,15H,1-7,10-11,23H2,(H,24,26)/t15-/m0/s1
InChIKey
OLIMBXKACVCIMM-HNNXBMFYSA-N
Compound name
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

45
Patents

386.18173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18901 190.9
[M+Na]+ 409.17095 193.7
[M-H]- 385.17445 191.9
[M+NH4]+ 404.21555 202.8
[M+K]+ 425.14489 189.7
[M+H-H2O]+ 369.17899 180.1
[M+HCOO]- 431.17993 207.5
[M+CH3COO]- 445.19558 225.1
[M+Na-2H]- 407.15640 184.5
[M]+ 386.18118 185.9
[M]- 386.18228 185.9
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

patents stripe