CID 515810

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

Structural Information

Molecular Formula
C36H42N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=COC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C36H42N4O7/c1-25(2)33(40-36(44)47-24-29-15-9-10-17-37-29)34(42)39-31(20-27-13-7-4-8-14-27)32(41)21-30(19-26-11-5-3-6-12-26)38-35(43)46-23-28-16-18-45-22-28/h3-18,22,25,30-33,41H,19-21,23-24H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)/t30-,31-,32-,33-/m0/s1
InChIKey
DGENTSDSRIBXIE-YRCZKMHPSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-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

1
References

0
Patents

642.30536 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31264 251.8
[M+Na]+ 665.29458 244.4
[M-H]- 641.29808 259.9
[M+NH4]+ 660.33918 247.0
[M+K]+ 681.26852 245.3
[M+H-H2O]+ 625.30262 239.1
[M+HCOO]- 687.30356 265.0
[M+CH3COO]- 701.31921 269.9
[M+Na-2H]- 663.28003 246.1
[M]+ 642.30481 253.2
[M]- 642.30591 253.2
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.