CID 480832

{1-[3-(2-tert-butoxycarbonylamino-3-naphthalen-1-yl-propanoylamino)-4-hydroxy-butylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C40H50N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H50N4O7/c1-39(2,3)50-37(48)43-33(23-28-17-11-15-26-13-7-9-19-31(26)28)35(46)41-22-21-30(25-45)42-36(47)34(44-38(49)51-40(4,5)6)24-29-18-12-16-27-14-8-10-20-32(27)29/h7-20,30,33-34,45H,21-25H2,1-6H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t30-,33-,34-/m0/s1
InChIKey
PYAUTICOJQZRDE-SKTSAMEXSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]butan-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

698.3679 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.37518 264.2
[M+Na]+ 721.35712 258.1
[M-H]- 697.36062 267.7
[M+NH4]+ 716.40172 261.1
[M+K]+ 737.33106 259.4
[M+H-H2O]+ 681.36516 253.5
[M+HCOO]- 743.36610 274.2
[M+CH3COO]- 757.38175 286.9
[M+Na-2H]- 719.34257 264.4
[M]+ 698.36735 267.8
[M]- 698.36845 267.8
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.