CID 3011055

2-pyridylmethyl n-[(1s)-1-[(4-amino-1-benzyl-3,3-difluoro-2-hydroxy-5-phenyl-pentyl)carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C30H36F2N4O4
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)N)(F)F)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C30H36F2N4O4/c1-20(2)26(36-29(39)40-19-23-15-9-10-16-34-23)28(38)35-24(17-21-11-5-3-6-12-21)27(37)30(31,32)25(33)18-22-13-7-4-8-14-22/h3-16,20,24-27,37H,17-19,33H2,1-2H3,(H,35,38)(H,36,39)/t24?,25?,26-,27?/m0/s1
InChIKey
IJXCKSCVOJZHGU-ADCDNAHGSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.27045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.27773 229.9
[M+Na]+ 577.25967 225.9
[M-H]- 553.26317 231.4
[M+NH4]+ 572.30427 229.0
[M+K]+ 593.23361 223.3
[M+H-H2O]+ 537.26771 216.8
[M+HCOO]- 599.26865 240.3
[M+CH3COO]- 613.28430 256.6
[M+Na-2H]- 575.24512 225.7
[M]+ 554.26990 224.7
[M]- 554.27100 224.7
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.