CID 5311272

Dapt

Structural Information

Molecular Formula
C23H26F2N2O4
SMILES
C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
InChIKey
DWJXYEABWRJFSP-XOBRGWDASA-N
Compound name
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

360
References

6769
Patents

432.18607 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19335 201.7
[M+Na]+ 455.17529 207.8
[M+NH4]+ 450.21989 204.0
[M+K]+ 471.14923 204.7
[M-H]- 431.17879 200.3
[M+Na-2H]- 453.16074 204.4
[M]+ 432.18552 201.5
[M]- 432.18662 201.5
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