CID 460202

161510-40-3

Structural Information

Molecular Formula
C42H57N5O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC4CCCCC4
InChI
InChI=1S/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
BVBSTZCSKDVNIT-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-(cyclohexylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

727.4309 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.43818 265.6
[M+Na]+ 750.42012 251.2
[M-H]- 726.42362 270.7
[M+NH4]+ 745.46472 257.1
[M+K]+ 766.39406 253.6
[M+H-H2O]+ 710.42816 253.3
[M+HCOO]- 772.42910 273.3
[M+CH3COO]- 786.44475 295.0
[M+Na-2H]- 748.40557 255.5
[M]+ 727.43035 258.5
[M]- 727.43145 258.5
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.