CID 489368

(4s)-n-benzyl-5-(4-benzyloxyphenyl)-2,2-difluoro-4-[[(2s)-3-methyl-2-[3-(3-pyridyl)propanoylamino]butanoyl]amino]-3-oxo-pentanamide

Structural Information

Molecular Formula
C38H40F2N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NC(=O)CCC4=CN=CC=C4
InChI
InChI=1S/C38H40F2N4O5/c1-26(2)34(44-33(45)20-17-29-14-9-21-41-23-29)36(47)43-32(35(46)38(39,40)37(48)42-24-28-10-5-3-6-11-28)22-27-15-18-31(19-16-27)49-25-30-12-7-4-8-13-30/h3-16,18-19,21,23,26,32,34H,17,20,22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t32-,34-/m0/s1
InChIKey
JQNXWTCSTCOKPS-TWJUONSBSA-N
Compound name
(4S)-N-benzyl-2,2-difluoro-4-[[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]amino]-3-oxo-5-(4-phenylmethoxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.2967 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30398 256.4
[M+Na]+ 693.28592 251.0
[M-H]- 669.28942 261.7
[M+NH4]+ 688.33052 250.7
[M+K]+ 709.25986 247.9
[M+H-H2O]+ 653.29396 240.9
[M+HCOO]- 715.29490 267.4
[M+CH3COO]- 729.31055 279.1
[M+Na-2H]- 691.27137 252.3
[M]+ 670.29615 254.0
[M]- 670.29725 254.0
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

No patent data available for this compound.