CID 460219

161389-22-6

Structural Information

Molecular Formula
C43H51N5O8
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](CCC(=O)O)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C43H51N5O8/c1-29(2)37(41(53)45-27-32-19-11-5-12-20-32)48-42(54)38(44-26-31-17-9-4-10-18-31)39(51)35(25-30-15-7-3-8-16-30)46-40(52)34(23-24-36(49)50)47-43(55)56-28-33-21-13-6-14-22-33/h3-22,29,34-35,37-39,44,51H,23-28H2,1-2H3,(H,45,53)(H,46,52)(H,47,55)(H,48,54)(H,49,50)/t34-,35-,37-,38+,39+/m0/s1
InChIKey
COLMGOIANFAMFH-JWZDELSPSA-N
Compound name
(4S)-5-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.3738 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.38108 270.5
[M+Na]+ 788.36302 274.8
[M-H]- 764.36652 275.9
[M+NH4]+ 783.40762 275.1
[M+K]+ 804.33696 266.5
[M+H-H2O]+ 748.37106 246.5
[M+HCOO]- 810.37200 275.7
[M+CH3COO]- 824.38765 298.0
[M+Na-2H]- 786.34847 303.9
[M]+ 765.37325 316.3
[M]- 765.37435 316.3
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.