CID 452983

134450-39-8

Structural Information

Molecular Formula
C30H34F2N4O3
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=C2)(F)F)NC(=O)NCC3=CC=CC=N3
InChI
InChI=1S/C30H34F2N4O3/c1-21(2)26(36-29(39)34-20-24-15-9-10-18-33-24)28(38)35-25(19-23-13-7-4-8-14-23)27(37)30(31,32)17-16-22-11-5-3-6-12-22/h3-15,18,21,25-26H,16-17,19-20H2,1-2H3,(H,35,38)(H2,34,36,39)/t25-,26-/m0/s1
InChIKey
AWRHPLDWFNPOAL-UIOOFZCWSA-N
Compound name
(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

536.2599 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26718 228.4
[M+Na]+ 559.24912 225.6
[M-H]- 535.25262 231.6
[M+NH4]+ 554.29372 229.2
[M+K]+ 575.22306 221.5
[M+H-H2O]+ 519.25716 214.7
[M+HCOO]- 581.25810 241.7
[M+CH3COO]- 595.27375 255.3
[M+Na-2H]- 557.23457 226.1
[M]+ 536.25935 224.3
[M]- 536.26045 224.3
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.