CID 471590

(2s,3s,5s)-5-(n-(n-((2-pyridinyl)methoxycarbonyl)valinyl)amino)-2-(n-((3-pyridinyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C37H43N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)40-31(20-27-12-5-3-6-13-27)22-33(43)32(21-28-14-7-4-8-15-28)41-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)/t31-,32+,33+,34+/m1/s1
InChIKey
ADNVACLEHHRDQY-WNQXLSPZSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.32135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.32863 249.4
[M+Na]+ 676.31057 241.7
[M-H]- 652.31407 254.7
[M+NH4]+ 671.35517 242.2
[M+K]+ 692.28451 240.3
[M+H-H2O]+ 636.31861 235.0
[M+HCOO]- 698.31955 260.8
[M+CH3COO]- 712.33520 272.7
[M+Na-2H]- 674.29602 246.3
[M]+ 653.32080 248.7
[M]- 653.32190 248.7
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.