CID 481954

[1r*,2s*(2s*,3r*)]-n-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[3-(1h-indol-3-yl)-1-oxo-propyl]-l-valinamide

Structural Information

Molecular Formula
C41H55N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)CCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C41H55N5O6/c1-27(2)38(46-37(49)21-20-30-24-43-32-19-13-12-18-31(30)32)39(50)44-33(22-28-14-8-6-9-15-28)35(47)25-42-26-36(48)34(23-29-16-10-7-11-17-29)45-40(51)52-41(3,4)5/h6-19,24,27,33-36,38,42-43,47-48H,20-23,25-26H2,1-5H3,(H,44,50)(H,45,51)(H,46,49)/t33-,34-,35+,36+,38-/m0/s1
InChIKey
FMQITXDPBAMSJH-ZLJFLXEOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.4152 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.42248 265.0
[M+Na]+ 736.40442 255.3
[M-H]- 712.40792 267.6
[M+NH4]+ 731.44902 259.0
[M+K]+ 752.37836 255.6
[M+H-H2O]+ 696.41246 254.6
[M+HCOO]- 758.41340 272.9
[M+CH3COO]- 772.42905 286.2
[M+Na-2H]- 734.38987 281.5
[M]+ 713.41465 264.3
[M]- 713.41575 264.3
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.