CID 475439

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-3-(1-naphthyl)-l-alanyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C40H62N4O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C40H62N4O6/c1-8-9-22-41-36(46)27(4)23-34(45)32(24-28-16-11-10-12-17-28)42-38(48)35(26(2)3)44-37(47)33(43-39(49)50-40(5,6)7)25-30-20-15-19-29-18-13-14-21-31(29)30/h13-15,18-21,26-28,32-35,45H,8-12,16-17,22-25H2,1-7H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/t27-,32+,33+,34+,35+/m1/s1
InChIKey
AKTBEPXMKVLZDJ-GWOIGVCTSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.4669 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.47418 267.1
[M+Na]+ 717.45612 255.4
[M-H]- 693.45962 267.3
[M+NH4]+ 712.50072 257.6
[M+K]+ 733.43006 257.2
[M+H-H2O]+ 677.46416 257.7
[M+HCOO]- 739.46510 241.0
[M+CH3COO]- 753.48075 290.5
[M+Na-2H]- 715.44157 256.2
[M]+ 694.46635 264.2
[M]- 694.46745 264.2
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.