CID 471609

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

Structural Information

Molecular Formula
C41H45N5O6
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=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H45N5O6/c1-28(2)38(46-41(50)52-27-33-20-19-32-17-9-10-18-35(32)43-33)39(48)44-34(22-29-12-5-3-6-13-29)24-37(47)36(23-30-14-7-4-8-15-30)45-40(49)51-26-31-16-11-21-42-25-31/h3-21,25,28,34,36-38,47H,22-24,26-27H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)/t34-,36+,37+,38+/m1/s1
InChIKey
GCHHCVLFTBDJMB-MSROBXDBSA-N
Compound name
quinolin-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

703.337 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.34428 257.4
[M+Na]+ 726.32622 249.4
[M-H]- 702.32972 262.9
[M+NH4]+ 721.37082 248.8
[M+K]+ 742.30016 247.8
[M+H-H2O]+ 686.33426 242.7
[M+HCOO]- 748.33520 266.6
[M+CH3COO]- 762.35085 282.5
[M+Na-2H]- 724.31167 255.4
[M]+ 703.33645 256.8
[M]- 703.33755 256.8
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.